-
-

HTBH

-
-
Database (Truhlar) of hydrogen-transfer barrier height reactions.
-
Geometries from Truhlar and coworkers at site http://t1.chem.umn.edu/misc/database_group/database_therm_bh/raw_geom.cgi (broken link).
-
Reference energies from Zhao et al. JPCA, 109 2012-2018 (2005) doi: 10.1021/jp045141s [in supporting information].
-
-
    -

  • cp 'off'

    • -

  • rlxd 'off'

    • -

  • subset

    -
      -

    • 'small'

      • -

    • 'large'

      • -
    -
    • -
-
-
-
-

SSI

-
-
Database (Merz) of interaction energies for protein sidechain-sidechain interactions.
-
Geometries from Kenneth Merz Group, Univ. of Florida.
-
Reference interaction energies from <Reference>.
-
Part of the BioFragment Database (BFDb).
-
-
    -

  • cp 'off' || 'on'

    • -

  • rlxd 'off'

    • -
-
-
-
-

BAKERJCC93

-
-
Database of molecules that are challenging to optimize.
-
Geometries from Baker J. Comput. Chem. 14 1085 (1993), as reported -in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002), with a few -further corrections.
-
No reference energies defined.
-
-
    -

  • cp 'off'

    • -

  • rlxd 'off'

    • -

  • subset

    -
      -

    • 'small'

      • -

    • 'large'

      • -
    -
    • -
-
-
-
-

CORE

-
-
Database of Pulay corannulene structures. Subsumed into CFLOW.
-
-
    -

  • cp 'off' || 'on'

    • -

  • rlxd 'off'

    • -
-
-
-
+

NCB31

Database (Truhlar) of several classes of noncovalent interactions.
@@ -217,13 +152,13 @@

-
-

O24by5mb

+
+

O24by5

Database (O24) of interaction energies for small open-shell high-spin bimolecular complexes.
Geometries taken from https://gitlab.com/piotr.zuchowski/o24x5/-/tree/4ec3cae0546b6ae4f4f2cf28482cd164c8323cc6.
Reference interaction energies taken from J. Chem. Phys. 154, 134106 (2021) https://doi.org/10.1063/5.0043793.
-
Variant with ghosted hydrogen as midbonds in the COM.
+
Variant without midbonds.

no | name | subset
@@ -262,18 +197,86 @@

-
-

BAKERJCC96

+
+

NBC10

-
Geometries from Baker and Chan J. Comput. Chem. 17 888 (1996),
+
Database (Sherrill) of interaction energies for dissociation curves of dispersion-bound bimolecular complexes.
+
Geometries and Reference interaction energies from the following articles:
-
as reported in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002).
+
Benzene Dimers from Sherrill et al. JPCA 113 10146 (2009).
+
Benzene-Hydrogen Sulfide from Sherrill et al. JPCA 113 10146 (2009).
+
Benzene-Methane from Sherrill et al. JPCA 113 10146 (2009).
+
Methane Dimer from Takatani et al. PCCP 9 6106 (2007).
+
Pyridine Dimers from Hohenstein et al. JPCA 113 878 (2009).
+
Collection into NBC10 from Burns et al. JCP 134 084107 (2011).
+
Revised reference interaction energies (NBC10A) from Marshall et al. JCP 135 194102 (2011).
-
No reference energies defined.
+
+
    +

  • cp 'off' || 'on'

    • +

  • rlxd 'off'

    • +

  • benchmark

    +
      +

    • 'NBC100' Burns et al. JCP 134 084107 (2011).

      • +

    • \(\Rightarrow\) 'NBC10A' \(\Leftarrow\) Marshall et al. JCP 135 194102 (2011).

      • +
    +
    • +

  • subset

    +
      +

    • 'small'

      • +

    • 'large'

      • +

    • 'equilibrium'

      • +

    • 'BzBz_S' dissociation curve for benzene dimer, sandwich

      • +

    • 'BzBz_T' dissociation curve for benzene dimer, t-shaped

      • +

    • 'BzBz_PD34' dissociation curve for benzene dimer, parallel displaced by 3.4A

      • +

    • 'BzH2S' dissociation curve for benzene-H2S

      • +

    • 'BzMe' dissociation curve for benzene-methane

      • +

    • 'MeMe' dissociation curve for methane dimer

      • +

    • 'PyPy_S2' dissociation curve for pyridine dimer, sandwich

      • +

    • 'PyPy_T3' dissociation curve for pyridine dimer, t-shaped

      • +

    • 'BzBz_PD32' dissociation curve for benzene dimer, parallel displaced by 3.2A

      • +

    • 'BzBz_PD36' dissociation curve for benzene dimer, parallel displaced by 3.6A

      • +
    +
    • +
+
+
+
+

NHTBH

+
+
Database (Truhlar) of non-hydrogen-transfer barrier height reactions.
+
Geometries and Reaction energies from Truhlar and coworkers at site http://t1.chem.umn.edu/misc/database_group/database_therm_bh/non_H.htm (broken link).

  • cp 'off'

  • rlxd 'off'

    • +

  • subset

    +
      +

    • 'small'

      • +

    • 'large'

      • +
    +
    • +
+
+
+
+

ACENES

+
+
Database of Ed and Rob’s favorite linear acene dimers.
+
Geometries from nowhere special, and reference energies undefined.
+
+
    +

  • cp 'off' || 'on'

    • +

  • rlxd 'off'

    • +

  • subset

    +
      +

    • 'small'

      • +

    • 'large'

      • +

    • 'FIRST3' benzene, napthalene, and anthracene dimers

      • +

    • 'FIRST5' benzene - pentacene dimers

      • +

    • 'FIRST10' benzene - decacene dimers

      • +
    +
@@ -300,6 +303,146 @@

+
+

BENCH12

+
+
Database of <description of members and reference energy type>.
+
Geometries from <Reference>.
+
Reference interaction energies from <Reference>.
+
+
    +

  • benchmark

    +
      +

    • '<benchmark_name>' <Reference>.

      • +

    • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

      • +
    +
    • +

  • subset

    +
      +

    • 'small'

      • +

    • 'large'

      • +

    • 'alkenes'

      • +

    • 'alkanes'

      • +

    • 'acenes'

      • +

    • 'thiophenes'

      • +

    • 'h2o_size'

      • +

    • 'h2o_shape'

      • +

    • 'atoms'

      • +

    • 'S22_HB'

      • +

    • 'S22_MX'

      • +

    • 'S22_DD'

      • +
    +
    • +
+
+
+
+

S22by5

+
+
Database (Hobza) of interaction energies for dissociation curves of bimolecular complexes.
+
Geometries and reference interaction energies from Grafova et al. JCTC 6 2365 (2010).
+
Note that the S22by5-N-1.0 members are essentially the same geometries as S22-N (there’s trivial round-off error) but the reference interaction energies for S22by5 are of lower quality than those of S22.
+
+
    +

  • cp 'off' || 'on'

    • +

  • rlxd 'off'

    • +

  • subset

    +
      +

    • 'small'

      • +

    • 'large'

      • +

    • 'equilibrium'

      • +

    • 'mol1' five-point (0.9, 1.0, 1.2, 1.5, 2.0) \(\times R_{eq}\) dissociation curve for molecule 1

      • +

    • …

      • +

    • 'mol22' five-point (0.9, 1.0, 1.2, 1.5, 2.0) \(\times R_{eq}\) dissociation curve for molecule 22

      • +
    +
    • +
+
+
+
+

A24alt

+
+
Database (Hobza) of interaction energies for bimolecular complexes.
+
Geometries from <Reference>.
+
Reference interaction energies from Rezac and Hobza, JCTC (in press).
+
+
    +

  • cp 'off' <erase this comment and after unless on is a valid option> || 'on'

    • +

  • rlxd 'off' <erase this comment and after unless on is valid option> || 'on'

    • +

  • benchmark

    +
      +

    • '<benchmark_name>' <Reference>.

      • +

    • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

      • +
    +
    • +

  • subset

    +
      +

    • 'small' <members_description>

      • +

    • 'large' <members_description>

      • +

    • '<subset>' <members_description>

      • +
    +
    • +
+
+
+
+

A24

+
+
Database (Hobza) of interaction energies for bimolecular complexes.
+
Geometries from <Reference>.
+
Reference interaction energies from Rezac and Hobza, JCTC (in press).
+
+
    +

  • cp 'off' <erase this comment and after unless on is a valid option> || 'on'

    • +

  • rlxd 'off' <erase this comment and after unless on is valid option> || 'on'

    • +

  • benchmark

    +
      +

    • '<benchmark_name>' <Reference>.

      • +

    • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

      • +
    +
    • +

  • subset

    +
      +

    • 'small' <members_description>

      • +

    • 'large' <members_description>

      • +

    • '<subset>' <members_description>

      • +
    +
    • +
+
+
+
+

HTBH

+
+
Database (Truhlar) of hydrogen-transfer barrier height reactions.
+
Geometries from Truhlar and coworkers at site http://t1.chem.umn.edu/misc/database_group/database_therm_bh/raw_geom.cgi (broken link).
+
Reference energies from Zhao et al. JPCA, 109 2012-2018 (2005) doi: 10.1021/jp045141s [in supporting information].
+
+
    +

  • cp 'off'

    • +

  • rlxd 'off'

    • +

  • subset

    +
      +

    • 'small'

      • +

    • 'large'

      • +
    +
    • +
+
+
+
+

BASIC

+
+
Database of simple molecules, mostly for testing.
+
Geometries from nowhere special, and no reference energies defined.
+
+
    +

  • cp 'off'

    • +

  • rlxd 'off'

    • +

  • subset ['h2o', 'nh3', 'ch4']

    • +
+
+

RGC10

@@ -329,89 +472,68 @@

-
-

BBI

+
+

JSCH

-
Database (Merz) of protein backbone-backbone interactions.
-
Geometries from Kenneth Merz Group, Univ. of Florida.
-
Reference interaction energies from Sherrill group, Georgia Tech.
-
Part of the BioFragment Database (BFDb).
+
Database (Hobza) of interaction energies for nucelobase pairs.
+
Geometries and reference interaction energies from Jurecka et al. PCCP 8 1985 (2006).
+
Corrections implemented from footnote 92 of Burns et al., JCP 134 084107 (2011).

  • cp 'off' || 'on'

  • rlxd 'off'

    • +

  • subset

    +
      +

    • 'small'

      • +

    • 'large'

      • +

    • 'HB' hydrogen-bonded systems (coplanar base-pairs)

      • +

    • 'MX' interstrand systems (adjacent base-pairs on different strands)

      • +

    • 'DD' stacked systems (adjacent base-pairs on same strand)

    -
-
-
-

O24by5

-
-
Database (O24) of interaction energies for small open-shell high-spin bimolecular complexes.
-
Geometries taken from https://gitlab.com/piotr.zuchowski/o24x5/-/tree/4ec3cae0546b6ae4f4f2cf28482cd164c8323cc6.
-
Reference interaction energies taken from J. Chem. Phys. 154, 134106 (2021) https://doi.org/10.1063/5.0043793.
-
Variant without midbonds.
-

-
no | name | subset
-
-
1 | CN - He | DD
-
2 | NH - He | DD
-
3 | C2H3 - C2H4 | DD
-
4 | O2 - H2 | DD
-
5 | NH - Ar | DD
-
6 | CN - Ar | DD
-
7 | O2 - N2 | DD
-
8 | H2O - O2(sp) | DD
-
9 | O2 - O2 | DD
-
-
10 | NH - NH | ED
-
11 | CH2O - NH2 | ED
-
12 | H2O - Na | ED
-
13 | H2O - OH | ED
-
14 | H2O - O2H | ED
-
15 | Li - NH3(gm) | ED
-
16 | Li - O2 | MX
-
17 | CN - H2 | MX
-
18 | Li - NH3(lm) | MX
-
19 | H2O - O2(gm) | MX
-
20 | Na - Li | MX
-
21 | CO2 - O2 | MX
-
22 | C2H3 - CO2 | MX
-
23 | He* - He* | MX
-
24 | HF - CO+ | MX
-
-
    -

  • cp 'on'

    • -

  • subset -- 'DD' dispersion-dominated systems -- 'ED' electrostatically-dominated systems -- 'MX' mixed-interaction systems

    • +
-
-

HTR40

+
+

RSE42

-
Database of Hydrogen transfer reactions.
-
Geometries from Bozkaya and Sherrill.
-
Reference energies from Bozkaya and Sherrill.
+
Database of radical stabilization energies.
+
Geometries from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].
+
Reference radical stabilization energies from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)] at CCSD(T)/cc-pCVTZ level.

  • benchmark

      -

    • '<benchmark_name>' <Reference>.

      • -

    • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

      • +

    • 'RSE42' [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].

      • +

    • \(\Rightarrow\) 'RSE42' \(\Leftarrow\) [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].

  • subset

    • 'small' <members_description>

    • 'large' <members_description>

      • +

    • 'RSE30' smaller systems in RSE42

    • '<subset>' <members_description>

+
+

BAKERJCC96

+
+
Geometries from Baker and Chan J. Comput. Chem. 17 888 (1996),
+
+
as reported in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002).
+
+
No reference energies defined.
+
+
    +

  • cp 'off'

    • +

  • rlxd 'off'

    • +
+
+

HSG

@@ -437,167 +559,126 @@

-
-

JSCH

+
+

O24by5mb

-
Database (Hobza) of interaction energies for nucelobase pairs.
-
Geometries and reference interaction energies from Jurecka et al. PCCP 8 1985 (2006).
-
Corrections implemented from footnote 92 of Burns et al., JCP 134 084107 (2011).
+
Database (O24) of interaction energies for small open-shell high-spin bimolecular complexes.
+
Geometries taken from https://gitlab.com/piotr.zuchowski/o24x5/-/tree/4ec3cae0546b6ae4f4f2cf28482cd164c8323cc6.
+
Reference interaction energies taken from J. Chem. Phys. 154, 134106 (2021) https://doi.org/10.1063/5.0043793.
+
Variant with ghosted hydrogen as midbonds in the COM.
+

+
no | name | subset
+
+
1 | CN - He | DD
+
2 | NH - He | DD
+
3 | C2H3 - C2H4 | DD
+
4 | O2 - H2 | DD
+
5 | NH - Ar | DD
+
6 | CN - Ar | DD
+
7 | O2 - N2 | DD
+
8 | H2O - O2(sp) | DD
+
9 | O2 - O2 | DD
+
+
10 | NH - NH | ED
+
11 | CH2O - NH2 | ED
+
12 | H2O - Na | ED
+
13 | H2O - OH | ED
+
14 | H2O - O2H | ED
+
15 | Li - NH3(gm) | ED
+
16 | Li - O2 | MX
+
17 | CN - H2 | MX
+
18 | Li - NH3(lm) | MX
+
19 | H2O - O2(gm) | MX
+
20 | Na - Li | MX
+
21 | CO2 - O2 | MX
+
22 | C2H3 - CO2 | MX
+
23 | He* - He* | MX
+
24 | HF - CO+ | MX
    -

  • cp 'off' || 'on'

    • -

  • rlxd 'off'

    • -

  • subset

    -
      -

    • 'small'

      • -

    • 'large'

      • -

    • 'HB' hydrogen-bonded systems (coplanar base-pairs)

      • -

    • 'MX' interstrand systems (adjacent base-pairs on different strands)

      • -

    • 'DD' stacked systems (adjacent base-pairs on same strand)

      • -
    -
    • +

  • cp 'on'

    • +

  • subset +- 'DD' dispersion-dominated systems +- 'ED' electrostatically-dominated systems +- 'MX' mixed-interaction systems

-
-

RSE42

+
+

HTR40

-
Database of radical stabilization energies.
-
Geometries from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].
-
Reference radical stabilization energies from [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)] at CCSD(T)/cc-pCVTZ level.
+
Database of Hydrogen transfer reactions.
+
Geometries from Bozkaya and Sherrill.
+
Reference energies from Bozkaya and Sherrill.

  • benchmark

      -

    • 'RSE42' [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].

      • -

    • \(\Rightarrow\) 'RSE42' \(\Leftarrow\) [E. Soydas and U. Bozkaya, JCTC, 9, 1452-1460 (2013)].

      • +

    • '<benchmark_name>' <Reference>.

      • +

    • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

  • subset

    • 'small' <members_description>

    • 'large' <members_description>

      • -

    • 'RSE30' smaller systems in RSE42

    • '<subset>' <members_description>

-
-

S66

+
+

BBI

-
Database (Hobza) of interaction energies for bimolecular complexes.
-
Geometries and reference energies from Rezac et al. JCTC 7 2427 (2011).
+
Database (Merz) of protein backbone-backbone interactions.
+
Geometries from Kenneth Merz Group, Univ. of Florida.
+
Reference interaction energies from Sherrill group, Georgia Tech.
+
Part of the BioFragment Database (BFDb).

  • cp 'off' || 'on'

  • rlxd 'off'

    • -

  • subset

    -
      -

    • 'small'

      • -

    • 'large'

      • -

    • 'HB' hydrogen-bonded systems

      • -

    • 'MX' mixed-influence systems

      • -

    • 'DD' dispersion-dominated systems

      • -
    -
-
-

ACENES

+
+

BAKERJCC93

-
Database of Ed and Rob’s favorite linear acene dimers.
-
Geometries from nowhere special, and reference energies undefined.
+
Database of molecules that are challenging to optimize.
+
Geometries from Baker J. Comput. Chem. 14 1085 (1993), as reported +in Bakken and Helgaker, J. Chem. Phys. 117, 9160 (2002), with a few +further corrections.
+
No reference energies defined.
    -

  • cp 'off' || 'on'

    • +

  • cp 'off'

  • rlxd 'off'

  • subset

    • 'small'

    • 'large'

      • -

    • 'FIRST3' benzene, napthalene, and anthracene dimers

      • -

    • 'FIRST5' benzene - pentacene dimers

      • -

    • 'FIRST10' benzene - decacene dimers

      • -
    -
    • -
-
-
-
-

BENCH12

-
-
Database of <description of members and reference energy type>.
-
Geometries from <Reference>.
-
Reference interaction energies from <Reference>.
-
-
    -

  • benchmark

    -
      -

    • '<benchmark_name>' <Reference>.

      • -

    • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

      • -
    -
    • -

  • subset

    -
      -

    • 'small'

      • -

    • 'large'

      • -

    • 'alkenes'

      • -

    • 'alkanes'

      • -

    • 'acenes'

      • -

    • 'thiophenes'

      • -

    • 'h2o_size'

      • -

    • 'h2o_shape'

      • -

    • 'atoms'

      • -

    • 'S22_HB'

      • -

    • 'S22_MX'

      • -

    • 'S22_DD'

-
-

NBC10

-
-
Database (Sherrill) of interaction energies for dissociation curves of dispersion-bound bimolecular complexes.
-
Geometries and Reference interaction energies from the following articles:
+
+

S66

-
Benzene Dimers from Sherrill et al. JPCA 113 10146 (2009).
-
Benzene-Hydrogen Sulfide from Sherrill et al. JPCA 113 10146 (2009).
-
Benzene-Methane from Sherrill et al. JPCA 113 10146 (2009).
-
Methane Dimer from Takatani et al. PCCP 9 6106 (2007).
-
Pyridine Dimers from Hohenstein et al. JPCA 113 878 (2009).
-
Collection into NBC10 from Burns et al. JCP 134 084107 (2011).
-
Revised reference interaction energies (NBC10A) from Marshall et al. JCP 135 194102 (2011).
-
+
Database (Hobza) of interaction energies for bimolecular complexes.
+
Geometries and reference energies from Rezac et al. JCTC 7 2427 (2011).

  • cp 'off' || 'on'

  • rlxd 'off'

    • -

  • benchmark

    -
      -

    • 'NBC100' Burns et al. JCP 134 084107 (2011).

      • -

    • \(\Rightarrow\) 'NBC10A' \(\Leftarrow\) Marshall et al. JCP 135 194102 (2011).

      • -
    -

  • subset

    • 'small'

    • 'large'

      • -

    • 'equilibrium'

      • -

    • 'BzBz_S' dissociation curve for benzene dimer, sandwich

      • -

    • 'BzBz_T' dissociation curve for benzene dimer, t-shaped

      • -

    • 'BzBz_PD34' dissociation curve for benzene dimer, parallel displaced by 3.4A

      • -

    • 'BzH2S' dissociation curve for benzene-H2S

      • -

    • 'BzMe' dissociation curve for benzene-methane

      • -

    • 'MeMe' dissociation curve for methane dimer

      • -

    • 'PyPy_S2' dissociation curve for pyridine dimer, sandwich

      • -

    • 'PyPy_T3' dissociation curve for pyridine dimer, t-shaped

      • -

    • 'BzBz_PD32' dissociation curve for benzene dimer, parallel displaced by 3.2A

      • -

    • 'BzBz_PD36' dissociation curve for benzene dimer, parallel displaced by 3.6A

      • +

    • 'HB' hydrogen-bonded systems

      • +

    • 'MX' mixed-influence systems

      • +

    • 'DD' dispersion-dominated systems

@@ -636,42 +717,17 @@

-
-

BASIC

+
+

SSI

-
Database of simple molecules, mostly for testing.
-
Geometries from nowhere special, and no reference energies defined.
+
Database (Merz) of interaction energies for protein sidechain-sidechain interactions.
+
Geometries from Kenneth Merz Group, Univ. of Florida.
+
Reference interaction energies from <Reference>.
+
Part of the BioFragment Database (BFDb).
    -

  • cp 'off'

    • +

  • cp 'off' || 'on'

  • rlxd 'off'

    • -

  • subset ['h2o', 'nh3', 'ch4']

    • -
-
-
-
-

A24

-
-
Database (Hobza) of interaction energies for bimolecular complexes.
-
Geometries from <Reference>.
-
Reference interaction energies from Rezac and Hobza, JCTC (in press).
-
-
    -

  • cp 'off' <erase this comment and after unless on is a valid option> || 'on'

    • -

  • rlxd 'off' <erase this comment and after unless on is valid option> || 'on'

    • -

  • benchmark

    -
      -

    • '<benchmark_name>' <Reference>.

      • -

    • \(\Rightarrow\) '<default_benchmark_name>' \(\Leftarrow\) <Reference>.

      • -
    -
    • -

  • subset

    -
      -

    • 'small' <members_description>

      • -

    • 'large' <members_description>

      • -

    • '<subset>' <members_description>

      • -
    -
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NHTBH

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Database (Truhlar) of non-hydrogen-transfer barrier height reactions.
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S22by5

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CORE

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Database (Hobza) of interaction energies for dissociation curves of bimolecular complexes.
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Note that the S22by5-N-1.0 members are essentially the same geometries as S22-N (there’s trivial round-off error) but the reference interaction energies for S22by5 are of lower quality than those of S22.
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A24alt

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    @@ -3055,11 +3055,11 @@

    Navigation

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + @@ -3103,7 +3103,7 @@

    Navigation

    -

    6-311pg_3df_

    +

    6-311pg_2d_

    5D/7F

    H

    He

    @@ -3123,8 +3123,8 @@

    Navigation

    S

    Cl

    Ar

    - - +

    K

    +

    Ca

    @@ -3178,7 +3178,7 @@

    Navigation

    -

    6-311gss

    +

    6-311pg_2df_2p_

    5D/7F

    H

    He

    @@ -3197,7 +3197,7 @@

    Navigation

    P

    S

    Cl

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    +

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    Ca

    @@ -3210,12 +3210,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -3253,7 +3253,7 @@

    Navigation

    -

    6-311g

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    6-311pg_3df_p_

    5D/7F

    H

    He

    @@ -3273,8 +3273,6 @@

    Navigation

    S

    Cl

    Ar

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    -

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    @@ -3285,12 +3283,14 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + @@ -3328,7 +3328,7 @@

    Navigation

    -

    6-311ppg_d_

    +

    6-311ppg_2d_p_

    5D/7F

    H

    @@ -3403,10 +3403,10 @@

    Navigation

    -

    6-311ppg_2df_

    +

    6-311pg_2df_p_

    5D/7F

    H

    - +

    He

    Li

    Be

    B

    @@ -3478,7 +3478,7 @@

    Navigation

    -

    6-311pg_2df_2p_

    +

    6-311g_3df_

    5D/7F

    H

    He

    @@ -3497,9 +3497,9 @@

    Navigation

    P

    S

    Cl

    +

    Ar

    + -

    K

    -

    Ca

    @@ -3553,10 +3553,10 @@

    Navigation

    -

    6-311g_3df_2p_

    +

    6-311ppg_2d_2p_

    5D/7F

    H

    -

    He

    +

    Li

    Be

    B

    @@ -3573,6 +3573,36 @@

    Navigation

    S

    Cl

    Ar

    +

    K

    +

    Ca

    + + + + + +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    + + + + + + + + + + + + + + + + + + @@ -3597,6 +3627,51 @@

    Navigation

    + +

    6-311ppg_2d_

    +

    5D/7F

    +

    H

    + +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    +

    K

    +

    Ca

    + + + + + + + + + + + + + + + + + + + + + + @@ -3628,7 +3703,7 @@

    Navigation

    -

    6-311g_2df_

    +

    6-311pg_2df_

    5D/7F

    H

    He

    @@ -3703,10 +3778,10 @@

    Navigation

    -

    6-311g_2df_p_

    +

    6-311ppg_2df_

    5D/7F

    H

    -

    He

    +

    Li

    Be

    B

    @@ -3778,7 +3853,7 @@

    Navigation

    -

    6-311pg_3df_2p_

    +

    6-311gs

    5D/7F

    H

    He

    @@ -3798,6 +3873,25 @@

    Navigation

    S

    Cl

    Ar

    +

    K

    +

    Ca

    + + + + + + + + + + +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + @@ -3833,6 +3927,62 @@

    Navigation

    + +

    6-311g_2d_p_

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    +

    K

    +

    Ca

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + @@ -3853,10 +4003,10 @@

    Navigation

    -

    6-311ppg_2df_p_

    +

    6-311g_2df_2pd_

    5D/7F

    H

    - +

    He

    Li

    Be

    B

    @@ -3928,7 +4078,7 @@

    Navigation

    -

    6-311g_d_

    +

    6-311pg

    5D/7F

    H

    He

    @@ -3953,19 +4103,19 @@

    Navigation

    -

    Cr

    -

    Ni

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + @@ -4003,7 +4153,7 @@

    Navigation

    -

    6-311pg_d_p_

    +

    6-311pg_2df_2pd_

    5D/7F

    H

    He

    @@ -4022,7 +4172,7 @@

    Navigation

    P

    S

    Cl

    -

    Ar

    +

    K

    Ca

    @@ -4078,10 +4228,10 @@

    Navigation

    -

    6-311pg_2df_2pd_

    +

    6-311ppg_3df_3pd_

    5D/7F

    H

    -

    He

    +

    Li

    Be

    B

    @@ -4097,9 +4247,9 @@

    Navigation

    P

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    +

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    + -

    K

    -

    Ca

    @@ -4153,10 +4303,10 @@

    Navigation

    -

    6-311g_2d_2p_

    +

    6-311ppg_2df_2p_

    5D/7F

    H

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    He

    +

    Li

    Be

    B

    @@ -4172,7 +4322,7 @@

    Navigation

    P

    S

    Cl

    -

    Ar

    +

    K

    Ca

    @@ -4228,7 +4378,7 @@

    Navigation

    -

    6-311gs

    +

    6-311g_d_p_

    5D/7F

    H

    He

    @@ -4303,7 +4453,7 @@

    Navigation

    -

    6-311g_3df_2pd_

    +

    6-311g

    5D/7F

    H

    He

    @@ -4323,6 +4473,8 @@

    Navigation

    S

    Cl

    Ar

    +

    K

    +

    Ca

    @@ -4333,14 +4485,12 @@

    Navigation

    - - - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -4378,10 +4528,10 @@

    Navigation

    -

    6-311pg_3df_3pd_

    +

    6-311ppg_2df_2pd_

    5D/7F

    H

    -

    He

    +

    Li

    Be

    B

    @@ -4397,9 +4547,9 @@

    Navigation

    P

    S

    Cl

    -

    Ar

    - +

    K

    +

    Ca

    @@ -4453,10 +4603,10 @@

    Navigation

    -

    6-311pg_2d_2p_

    +

    6-311ppg_3df_2pd_

    5D/7F

    H

    -

    He

    +

    Li

    Be

    B

    @@ -4473,8 +4623,8 @@

    Navigation

    S

    Cl

    Ar

    -

    K

    -

    Ca

    + + @@ -4528,7 +4678,7 @@

    Navigation

    -

    6-311pgss

    +

    6-311pg_2d_p_

    5D/7F

    H

    He

    @@ -4603,7 +4753,7 @@

    Navigation

    -

    6-311pgs

    +

    6-311g_2d_

    5D/7F

    H

    He

    @@ -4678,10 +4828,10 @@

    Navigation

    -

    6-311ppg_d_p_

    +

    6-311g_2df_p_

    5D/7F

    H

    - +

    He

    Li

    Be

    B

    @@ -4697,7 +4847,7 @@

    Navigation

    P

    S

    Cl

    -

    Ar

    +

    K

    Ca

    @@ -4753,10 +4903,10 @@

    Navigation

    -

    6-311ppg_3df_

    +

    6-311pg_3df_2p_

    5D/7F

    H

    - +

    He

    Li

    Be

    B

    @@ -4828,10 +4978,10 @@

    Navigation

    -

    6-311g_2df_2p_

    +

    6-311ppg_3df_2p_

    5D/7F

    H

    -

    He

    +

    Li

    Be

    B

    @@ -4847,9 +4997,9 @@

    Navigation

    P

    S

    Cl

    +

    Ar

    + -

    K

    -

    Ca

    @@ -4903,10 +5053,10 @@

    Navigation

    -

    6-311pg_2df_p_

    +

    6-311ppg_d_

    5D/7F

    H

    -

    He

    +

    Li

    Be

    B

    @@ -4922,7 +5072,7 @@

    Navigation

    P

    S

    Cl

    - +

    Ar

    K

    Ca

    @@ -4978,7 +5128,7 @@

    Navigation

    -

    6-311pg

    +

    6-311pg_3df_3pd_

    5D/7F

    H

    He

    @@ -4998,8 +5148,8 @@

    Navigation

    S

    Cl

    Ar

    -

    K

    -

    Ca

    + + @@ -5053,10 +5203,10 @@

    Navigation

    -

    6-311ppg

    +

    6-311g_2df_2p_

    5D/7F

    H

    - +

    He

    Li

    Be

    B

    @@ -5072,7 +5222,7 @@

    Navigation

    P

    S

    Cl

    -

    Ar

    +

    K

    Ca

    @@ -5128,10 +5278,10 @@

    Navigation

    -

    6-311ppgss

    +

    6-311g_d_

    5D/7F

    H

    - +

    He

    Li

    Be

    B

    @@ -5153,19 +5303,19 @@

    Navigation

    +

    Cr

    +

    Ni

    - - - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -5203,10 +5353,10 @@

    Navigation

    -

    6-311ppg_2df_2pd_

    +

    6-311pg_3df_

    5D/7F

    H

    - +

    He

    Li

    Be

    B

    @@ -5222,9 +5372,8 @@

    Navigation

    P

    S

    Cl

    +

    Ar

    -

    K

    -

    Ca

    @@ -5277,158 +5426,9 @@

    Navigation

    - -

    6-311pg_2d_p_

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

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    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    -

    K

    -

    Ca

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    6-311ppg_2d_

    -

    5D/7F

    -

    H

    - -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

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    Na

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    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + @@ -5507,82 +5507,7 @@

    Navigation

    -

    def2-universal-jkfit

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

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    -

    Na

    -

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    -

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    -

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    -

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    -

    Cl

    -

    Ar

    -

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    -

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    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    -

    Rb

    -

    Sr

    -

    Y

    -

    Zr

    -

    Nb

    -

    Mo

    -

    Tc

    -

    Ru

    -

    Rh

    -

    Pd

    -

    Ag

    -

    Cd

    -

    In

    -

    Sn

    -

    Sb

    -

    Te

    -

    I

    -

    Xe

    -

    Cs

    -

    Ba

    -

    La

    -

    Hf

    -

    Ta

    -

    W

    -

    Re

    -

    Os

    -

    Ir

    -

    Pt

    -

    Au

    -

    Hg

    -

    Tl

    -

    Pb

    -

    Bi

    -

    Po

    -

    At

    -

    Rn

    - -

    def2-tzvp

    +

    def2-tzvppd-ri

    5D/7F

    H

    He

    @@ -5657,7 +5582,7 @@

    Navigation

    At

    Rn

    -

    def2-svpd-ri

    +

    def2-tzvpp

    5D/7F

    H

    He

    @@ -5732,82 +5657,7 @@

    Navigation

    At

    Rn

    -

    def2-qzvp-ri

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

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    -

    P

    -

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    -

    Cl

    -

    Ar

    -

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    -

    Ca

    - - - - - - - - - - -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    -

    Rb

    -

    Sr

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    def2-sv_p_

    +

    def2-qzvpp-ri

    5D/7F

    H

    He

    @@ -5882,7 +5732,7 @@

    Navigation

    At

    Rn

    -

    def2-svp-ri

    +

    def2-tzvp-ri

    5D/7F

    H

    He

    @@ -6107,7 +5957,7 @@

    Navigation

    At

    Rn

    -

    def2-tzvpp

    +

    def2-qzvpd

    5D/7F

    H

    He

    @@ -6182,7 +6032,7 @@

    Navigation

    At

    Rn

    -

    def2-svpd

    +

    def2-qzvppd-ri

    5D/7F

    H

    He

    @@ -6257,7 +6107,7 @@

    Navigation

    At

    Rn

    -

    def2-tzvppd-ri

    +

    def2-msvp

    5D/7F

    H

    He

    @@ -6332,7 +6182,7 @@

    Navigation

    At

    Rn

    -

    def2-sv_p_-jkfit

    +

    def2-tzvpd-ri

    5D/7F

    H

    He

    @@ -6407,7 +6257,7 @@

    Navigation

    At

    Rn

    -

    def2-tzvpp-ri

    +

    def2-sv_p_-jkfit

    5D/7F

    H

    He

    @@ -6482,7 +6332,7 @@

    Navigation

    At

    Rn

    -

    def2-sv_p_-ri

    +

    def2-sv_p_-jfit

    5D/7F

    H

    He

    @@ -6557,7 +6407,7 @@

    Navigation

    At

    Rn

    -

    def2-tzvpd

    +

    def2-sv_p_

    5D/7F

    H

    He

    @@ -6632,7 +6482,7 @@

    Navigation

    At

    Rn

    -

    def2-qzvp

    +

    def2-svpd-ri

    5D/7F

    H

    He

    @@ -6707,7 +6557,7 @@

    Navigation

    At

    Rn

    -

    def2-qzvpp-ri

    +

    def2-sv_p_-ri

    5D/7F

    H

    He

    @@ -6782,7 +6632,7 @@

    Navigation

    At

    Rn

    -

    def2-qzvpp

    +

    def2-universal-jkfit

    5D/7F

    H

    He

    @@ -6857,7 +6707,7 @@

    Navigation

    At

    Rn

    -

    def2-tzvppd

    +

    def2-tzvpp-ri

    5D/7F

    H

    He

    @@ -6932,7 +6782,82 @@

    Navigation

    At

    Rn

    -

    def2-msvp

    +

    def2-qzvp-ri

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

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    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    +

    K

    +

    Ca

    + + + + + + + + + + +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    +

    Rb

    +

    Sr

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    def2-qzvp

    5D/7F

    H

    He

    @@ -7007,7 +6932,7 @@

    Navigation

    At

    Rn

    -

    def2-tzvp-ri

    +

    def2-tzvppd

    5D/7F

    H

    He

    @@ -7082,7 +7007,7 @@

    Navigation

    At

    Rn

    -

    def2-sv_p_-jfit

    +

    def2-tzvp

    5D/7F

    H

    He

    @@ -7157,7 +7082,7 @@

    Navigation

    At

    Rn

    -

    def2-tzvpd-ri

    +

    def2-qzvppd

    5D/7F

    H

    He

    @@ -7232,7 +7157,7 @@

    Navigation

    At

    Rn

    -

    def2-qzvpd

    +

    def2-qzvpp

    5D/7F

    H

    He

    @@ -7307,7 +7232,7 @@

    Navigation

    At

    Rn

    -

    def2-qzvppd

    +

    def2-svpd

    5D/7F

    H

    He

    @@ -7382,7 +7307,82 @@

    Navigation

    At

    Rn

    -

    def2-qzvppd-ri

    +

    def2-svp-ri

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

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    +

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    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

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    +

    P

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    S

    +

    Cl

    +

    Ar

    +

    K

    +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    +

    Rb

    +

    Sr

    +

    Y

    +

    Zr

    +

    Nb

    +

    Mo

    +

    Tc

    +

    Ru

    +

    Rh

    +

    Pd

    +

    Ag

    +

    Cd

    +

    In

    +

    Sn

    +

    Sb

    +

    Te

    +

    I

    +

    Xe

    +

    Cs

    +

    Ba

    +

    La

    +

    Hf

    +

    Ta

    +

    W

    +

    Re

    +

    Os

    +

    Ir

    +

    Pt

    +

    Au

    +

    Hg

    +

    Tl

    +

    Pb

    +

    Bi

    +

    Po

    +

    At

    +

    Rn

    + +

    def2-tzvpd

    5D/7F

    H

    He

    @@ -7536,7 +7536,7 @@

    Navigation

    -

    pcseg-0

    +

    aug-pcsseg-2

    5D/7F

    H

    He

    @@ -7611,7 +7611,7 @@

    Navigation

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    5D/7F

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    @@ -9115,20 +9115,20 @@

    Navigation

    -

    cc-pcvdz

    +

    cc-pvdz-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

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    + + +

    B

    C

    N

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    Na

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    Mg

    + +

    Al

    Si

    P

    @@ -9136,12 +9136,6 @@

    Navigation

    Cl

    Ar

    -

    Ca

    - - - - - @@ -9153,6 +9147,12 @@

    Navigation

    +

    Ga

    +

    Ge

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    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -9190,7 +9190,7 @@

    Navigation

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    cc-pvdz

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    cc-pcvdz

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    @@ -9212,22 +9212,22 @@

    Navigation

    Ar

    Ca

    -

    Sc

    -

    Ti

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    -

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    Mn

    -

    Fe

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    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -9265,7 +9265,7 @@

    Navigation

    -

    cc-pvdz-ri

    +

    cc-pvdz-dk

    5D/7F

    H

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    @@ -9287,16 +9287,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

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    +

    V

    +

    Cr

    +

    Mn

    +

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    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    Ga

    Ge

    As

    @@ -9340,7 +9340,7 @@

    Navigation

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    cc-pvdz-dk

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    Navigation

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    Ne

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    Si

    -

    P

    -

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    Cl

    -

    Ar

    -

    Sc

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    Ti

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    V

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    Cr

    -

    Mn

    -

    Fe

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    Co

    -

    Ni

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    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + + + + + + + + + @@ -9415,7 +9415,7 @@

    Navigation

    -

    cc-pwcvdz-ri

    +

    cc-pwcvdz

    5D/7F

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    @@ -9490,10 +9490,10 @@

    Navigation

    -

    cc-pvdz-f12-optri

    +

    cc-pvdz-ri

    5D/7F

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    - +

    He

    Li

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    @@ -9522,12 +9522,12 @@

    Navigation

    - - - - - - +

    Ga

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    Br

    +

    Kr

    @@ -9565,7 +9565,7 @@

    Navigation

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    cc-pcvdz-f12

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    cc-pvdz-f12

    5D/7F

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    @@ -9640,10 +9640,10 @@

    Navigation

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    cc-pvdz-canonical

    +

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    @@ -9652,14 +9652,14 @@

    Navigation

    O

    F

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    Na

    +

    Mg

    +

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    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -9715,20 +9715,20 @@

    Navigation

    -

    cc-pvdz-jkfit

    +

    cc-pvdz

    5D/7F

    H

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    He

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    B

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    Al

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    @@ -9736,17 +9736,17 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - +

    Ca

    +

    Sc

    +

    Ti

    +

    V

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    Mn

    +

    Fe

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    +

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    +

    Zn

    Ga

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    As

    @@ -9790,10 +9790,10 @@

    Navigation

    -

    cc-pwcvdz

    +

    cc-pvdz-f12-optri

    5D/7F

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    Li

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    @@ -9940,7 +9940,7 @@

    Navigation

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    cc-pvdz-f12

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    cc-pcvdz-f12

    5D/7F

    H

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    @@ -10015,10 +10015,10 @@

    Navigation

    -

    cc-pcvdz-f12-optri

    +

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    He

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    @@ -10090,7 +10090,7 @@

    Navigation

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    cc-pwcv_dpd_z-ri

    +

    cc-pv_dpd_z

    5D/7F

    H

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    @@ -10111,6 +10111,25 @@

    Navigation

    Cl

    Ar

    +

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    +

    Sc

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    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + @@ -10145,7 +10164,29 @@

    Navigation

    + +

    cc-pcv_dpd_z

    +

    5D/7F

    +

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    +

    He

    +

    Li

    +

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    +

    B

    +

    C

    +

    N

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    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

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    Al

    +

    Si

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    P

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    S

    +

    Cl

    +

    Ar

    +

    Ca

    @@ -10164,21 +10205,55 @@

    Navigation

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    cc-pv_dpd_z-jkfit

    -

    5D/7F

    -

    H

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    cc-pv_dpd_z-ri

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    B

    C

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    +

    Mg

    Al

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    @@ -10240,7 +10315,7 @@

    Navigation

    -

    cc-pv_dpd_z-ri

    +

    cc-pwcv_dpd_z

    5D/7F

    H

    He

    @@ -10272,12 +10347,12 @@

    Navigation

    -

    Ga

    -

    Ge

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    As

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    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -10315,7 +10390,7 @@

    Navigation

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    cc-pwcv_dpd_z

    +

    cc-pwcv_dpd_z-ri

    5D/7F

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    Navigation

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    cc-pcv_dpd_z

    +

    cc-pv_dpd_z-jkfit

    5D/7F

    H

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    B

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    Mg

    + +

    Al

    Si

    P

    @@ -10411,12 +10486,6 @@

    Navigation

    Cl

    Ar

    -

    Ca

    - - - - - @@ -10428,6 +10497,12 @@

    Navigation

    +

    Ga

    +

    Ge

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    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -10465,7 +10540,7 @@

    Navigation

    -

    cc-pv_dpd_z

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    aug-cc-pcvdz-dk

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    He

    @@ -10486,23 +10561,23 @@

    Navigation

    Cl

    Ar

    -

    Ca

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    Cr

    -

    Mn

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    Fe

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    Co

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    Ni

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    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + + @@ -10540,7 +10615,7 @@

    Navigation

    -

    aug-cc-pvdz-dk

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    aug-cc-pwcvdz

    5D/7F

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    @@ -10562,22 +10637,6 @@

    Navigation

    Ar

    -

    Sc

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    Ti

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    Mn

    -

    Fe

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    Co

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    Ni

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    Ge

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    @@ -10614,27 +10673,11 @@

    Navigation

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    aug-cc-pvdz-jkfit

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    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -10646,7 +10689,39 @@

    Navigation

    + +

    aug-cc-pvdz

    +

    5D/7F

    +

    H

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    He

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    Li

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    Be

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    +

    C

    +

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    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

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    S

    +

    Cl

    +

    Ar

    + +

    Sc

    +

    Ti

    +

    V

    +

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    +

    Mn

    +

    Fe

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    Co

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    Ni

    +

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    +

    Zn

    Ga

    Ge

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    @@ -10690,20 +10765,20 @@

    Navigation

    -

    aug-cc-pvdzp-ri

    +

    aug-cc-pcvdz

    5D/7F

    H

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    - - +

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    Be

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    +

    Mg

    Al

    Si

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    @@ -10722,12 +10797,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -10765,7 +10840,7 @@

    Navigation

    -

    aug-cc-pwcvdz

    +

    aug-cc-pvdz-dk

    5D/7F

    H

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    @@ -10787,22 +10862,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -10840,20 +10915,20 @@

    Navigation

    -

    aug-cc-pcvdz-dk

    +

    aug-cc-pvdz-jkfit

    5D/7F

    H

    -

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    -

    Li

    -

    Be

    + + +

    B

    C

    N

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    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -10872,12 +10947,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -10915,7 +10990,7 @@

    Navigation

    -

    aug-cc-pcvdz

    +

    aug-cc-pvdz-dual

    5D/7F

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    @@ -10990,20 +11065,20 @@

    Navigation

    -

    aug-cc-pvdzp

    +

    aug-cc-pvdzp-ri

    5D/7F

    H

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    -

    Li

    -

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    B

    C

    N

    O

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    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -11065,7 +11140,7 @@

    Navigation

    -

    aug-cc-pvdzp-jkfit

    +

    aug-cc-pvdzp-jkfit

    5D/7F

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    @@ -11140,7 +11215,7 @@

    Navigation

    -

    aug-cc-pvdz-optri

    +

    aug-cc-pvdz-optri

    5D/7F

    H

    He

    @@ -11215,7 +11290,7 @@

    Navigation

    -

    aug-cc-pvdz-ri

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    aug-cc-pvdz-ri

    5D/7F

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    Navigation

    -

    aug-cc-pwcvdz-ri

    +

    aug-cc-pwcvdz-ri

    5D/7F

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    @@ -11365,82 +11440,7 @@

    Navigation

    -

    aug-cc-pvdz

    -

    5D/7F

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    H

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    Li

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    Be

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    C

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    N

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    O

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    Ne

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    Na

    -

    Mg

    -

    Al

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    Si

    -

    P

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    S

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    Cl

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    Ar

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    Cr

    -

    Mn

    -

    Fe

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    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

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    Se

    -

    Br

    -

    Kr

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    aug-cc-pvdz-dual

    +

    aug-cc-pvdzp

    5D/7F

    H

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    @@ -11472,12 +11472,12 @@

    Navigation

    - - - - - - +

    Ga

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    Ge

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    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -11515,10 +11515,10 @@

    Navigation

    -

    aug-cc-pv_dpd_z-ri

    +

    aug-cc-pv_dpd_z-jkfit

    5D/7F

    H

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    He

    +

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    @@ -11665,10 +11665,10 @@

    Navigation

    -

    aug-cc-pv_dpd_z-jkfit

    +

    aug-cc-pv_dpd_z-ri

    5D/7F

    H

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    He

    B

    @@ -11740,20 +11740,20 @@

    Navigation

    -

    aug-cc-pwcv_dpd_z-ri

    +

    aug-cc-pcv_dpd_z

    5D/7F

    H

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    Be

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -11890,20 +11890,20 @@

    Navigation

    -

    aug-cc-pcv_dpd_z

    +

    aug-cc-pwcv_dpd_z-ri

    5D/7F

    H

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    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

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    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -11965,7 +11965,7 @@

    Navigation

    -

    d-aug-cc-pcvdz

    +

    d-aug-cc-pwcvdz

    5D/7F

    H

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    @@ -12040,7 +12040,7 @@

    Navigation

    -

    d-aug-cc-pwcvdz

    +

    d-aug-cc-pcvdz

    5D/7F

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    He

    @@ -12190,7 +12190,7 @@

    Navigation

    -

    heavy-aug-cc-pcvdz

    +

    heavy-aug-cc-pwcvdz

    5D/7F

    H

    He

    @@ -12265,7 +12265,82 @@

    Navigation

    -

    heavy-aug-cc-pvdz-jkfit

    +

    heavy-aug-cc-pvdz

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    heavy-aug-cc-pvdz-jkfit

    5D/7F

    H

    @@ -12340,20 +12415,20 @@

    Navigation

    -

    heavy-aug-cc-pvdz

    +

    heavy-aug-cc-pvdz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -12362,16 +12437,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + +

    Ga

    Ge

    As

    @@ -12415,20 +12490,20 @@

    Navigation

    -

    heavy-aug-cc-pwcvdz-ri

    +

    heavy-aug-cc-pcvdz

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

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    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -12490,20 +12565,20 @@

    Navigation

    -

    heavy-aug-cc-pwcvdz

    +

    heavy-aug-cc-pwcvdz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -12565,7 +12640,7 @@

    Navigation

    -

    heavy-aug-cc-pcvdz-dk

    +

    heavy-aug-cc-pcvdz-dk

    5D/7F

    H

    He

    @@ -12640,7 +12715,7 @@

    Navigation

    -

    heavy-aug-cc-pvdz-dk

    +

    heavy-aug-cc-pvdz-dk

    5D/7F

    H

    He

    @@ -12715,20 +12790,20 @@

    Navigation

    -

    heavy-aug-cc-pvdz-ri

    +

    heavy-aug-cc-pwcv_dpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -12747,12 +12822,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -12790,7 +12865,7 @@

    Navigation

    -

    heavy-aug-cc-pv_dpd_z-jkfit

    +

    heavy-aug-cc-pv_dpd_z-jkfit

    5D/7F

    H

    @@ -12865,20 +12940,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv_dpd_z-ri

    +

    heavy-aug-cc-pv_dpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -12887,6 +12962,47 @@

    Navigation

    Ar

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + + + + + + + + + + + + + + + + + + + + + + @@ -12898,6 +13014,30 @@

    Navigation

    + +

    heavy-aug-cc-pv_dpd_z-ri

    +

    5D/7F

    +

    H

    +

    He

    + + +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    + + +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + @@ -12907,6 +13047,16 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + @@ -13015,20 +13165,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv_dpd_z

    +

    heavy-aug-cc-pwcv_dpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -13090,20 +13240,20 @@

    Navigation

    -

    heavy-aug-cc-pv_dpd_z

    +

    jun-cc-pvdz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -13112,16 +13262,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + +

    Ga

    Ge

    As

    @@ -13165,7 +13315,7 @@

    Navigation

    -

    heavy-aug-cc-pv_dpd_z-ri

    +

    jun-cc-pwcvdz-ri

    5D/7F

    H

    He

    @@ -13197,12 +13347,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -13240,10 +13390,10 @@

    Navigation

    -

    jun-cc-pvdz-ri

    +

    jun-cc-pvdz-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -13315,20 +13465,20 @@

    Navigation

    -

    jun-cc-pvdz-jkfit

    +

    jun-cc-pvdz

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -13390,20 +13540,20 @@

    Navigation

    -

    jun-cc-pwcvdz-ri

    +

    jun-cc-pcvdz

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -13540,7 +13690,7 @@

    Navigation

    -

    jun-cc-pcvdz

    +

    jun-cc-pwcv_dpd_z

    5D/7F

    H

    He

    @@ -13615,20 +13765,20 @@

    Navigation

    -

    jun-cc-pvdz

    +

    jun-cc-pv_dpd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -13690,20 +13840,20 @@

    Navigation

    -

    jun-cc-pwcv_dpd_z

    +

    jun-cc-pv_dpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -13722,12 +13872,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -13840,10 +13990,10 @@

    Navigation

    -

    jun-cc-pv_dpd_z-jkfit

    +

    jun-cc-pwcv_dpd_z-ri

    5D/7F

    H

    - +

    He

    B

    @@ -13872,12 +14022,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -13915,20 +14065,20 @@

    Navigation

    -

    jun-cc-pwcv_dpd_z-ri

    +

    jun-cc-pv_dpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

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    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -13947,6 +14097,12 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -13983,33 +14139,33 @@

    Navigation

    + + + + + + + + + + + + + + + + + + + + + - -

    jun-cc-pv_dpd_z

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -14022,12 +14178,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -14065,20 +14215,24 @@

    Navigation

    -

    jun-cc-pv_dpd_z-ri

    +

    Dunning T-zeta

    + + + +

    cc-pvtz-dk

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

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    F

    Ne

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -14087,16 +14241,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    Ga

    Ge

    As

    @@ -14140,17 +14294,38 @@

    Navigation

    - - - - - - - - - +

    cc-pwcvtz

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -14193,33 +14368,8 @@

    Navigation

    - - - - - - - - - - - - - - - - - - - - - - -

    Dunning T-zeta

    - - -

    cc-pcvtz

    +

    cc-pcvtz-f12

    5D/7F

    H

    He

    @@ -14240,7 +14390,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    + @@ -14294,20 +14444,20 @@

    Navigation

    -

    cc-pwcvtz-ri

    +

    cc-pvtz-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -14326,12 +14476,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -14369,8 +14519,8 @@

    Navigation

    -

    cc-pvtz

    -

    5D/7F

    +

    cc-pvtz-minao

    +

    H

    He

    Li

    @@ -14389,7 +14539,7 @@

    Navigation

    S

    Cl

    Ar

    - +

    K

    Ca

    Sc

    Ti

    @@ -14444,7 +14594,7 @@

    Navigation

    -

    cc-pcvtz-f12-optri

    +

    cc-pvtz-f12-optri

    5D/7F

    H

    @@ -14519,7 +14669,7 @@

    Navigation

    -

    cc-pcvtz-f12

    +

    cc-pvtz-f12

    5D/7F

    H

    He

    @@ -14594,26 +14744,8 @@

    Navigation

    -

    cc-pcvtz-dk

    +

    cc-pwcvtz-dk

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -14634,6 +14766,24 @@

    Navigation

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    + + + + + + + + @@ -14669,7 +14819,7 @@

    Navigation

    -

    cc-pvtz-ri

    +

    cc-pcvtz

    5D/7F

    H

    He

    @@ -14690,6 +14840,12 @@

    Navigation

    Cl

    Ar

    +

    Ca

    + + + + + @@ -14701,12 +14857,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -14744,7 +14894,7 @@

    Navigation

    -

    cc-pvtz-f12-optri

    +

    cc-pcvtz-f12-optri

    5D/7F

    H

    @@ -14819,7 +14969,7 @@

    Navigation

    -

    cc-pvtz-f12

    +

    cc-pwcvtz-ri

    5D/7F

    H

    He

    @@ -14894,7 +15044,7 @@

    Navigation

    -

    cc-pvtz-dual

    +

    cc-pvtz

    5D/7F

    H

    He

    @@ -14915,23 +15065,23 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - - - - - - - +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -14969,8 +15119,8 @@

    Navigation

    -

    cc-pvtz-minao

    - +

    cc-pcvtz-dk

    +

    5D/7F

    H

    He

    Li

    @@ -14989,24 +15139,24 @@

    Navigation

    S

    Cl

    Ar

    -

    K

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + + + @@ -15044,7 +15194,7 @@

    Navigation

    -

    cc-pwcvtz

    +

    cc-pvtz-dual

    5D/7F

    H

    He

    @@ -15066,16 +15216,6 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    @@ -15118,21 +15258,31 @@

    Navigation

    - -

    cc-pvtz-jkfit

    -

    5D/7F

    -

    H

    + + + + + + + + +

    cc-pvtz-ri

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -15194,13 +15344,26 @@

    Navigation

    -

    cc-pwcvtz-dk

    +

    cc-pv_tpd_z-jkfit

    5D/7F

    +

    H

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -15213,25 +15376,12 @@

    Navigation

    - - - -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -15269,7 +15419,7 @@

    Navigation

    -

    cc-pvtz-dk

    +

    cc-pwcv_tpd_z

    5D/7F

    H

    He

    @@ -15301,12 +15451,12 @@

    Navigation

    Ni

    Cu

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -15344,7 +15494,7 @@

    Navigation

    -

    cc-pv_tpd_z-ri

    +

    cc-pcv_tpd_z

    5D/7F

    H

    He

    @@ -15365,6 +15515,25 @@

    Navigation

    Cl

    Ar

    +

    Ca

    + + + + + + + + + + + + + + + + + + @@ -15376,6 +15545,62 @@

    Navigation

    + + + + + + + + + + + + + + + + + + + + + + + + +

    cc-pv_tpd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    Ga

    Ge

    As

    @@ -15419,7 +15644,7 @@

    Navigation

    -

    cc-pcv_tpd_z

    +

    cc-pwcv_tpd_z-ri

    5D/7F

    H

    He

    @@ -15440,7 +15665,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    + @@ -15494,7 +15719,7 @@

    Navigation

    -

    cc-pwcv_tpd_z-ri

    +

    cc-pv_tpd_z-ri

    5D/7F

    H

    He

    @@ -15526,12 +15751,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -15569,20 +15794,20 @@

    Navigation

    -

    cc-pwcv_tpd_z

    +

    aug-cc-pwcvtz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -15591,16 +15816,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + @@ -15644,7 +15869,7 @@

    Navigation

    -

    cc-pv_tpd_z

    +

    aug-cc-pvtz-dk

    5D/7F

    H

    He

    @@ -15665,7 +15890,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    +

    Sc

    Ti

    V

    @@ -15719,20 +15944,20 @@

    Navigation

    -

    cc-pv_tpd_z-jkfit

    +

    aug-cc-pvtz-dual

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -15751,12 +15976,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -15794,27 +16019,13 @@

    Navigation

    -

    aug-cc-pvtz-jkfit

    +

    aug-cc-pwcvtz-dk

    5D/7F

    -

    H

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - @@ -15826,16 +16037,20 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -15868,9 +16083,6 @@

    Navigation

    - -

    aug-cc-pwcvtz-dk

    -

    5D/7F

    @@ -15881,32 +16093,45 @@

    Navigation

    + +

    aug-cc-pvtz-ri

    +

    5D/7F

    +

    H

    +

    He

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -15944,10 +16169,10 @@

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    Navigation

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    + + + + + + + + + + + + + + + + @@ -16244,7 +16469,7 @@

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    @@ -16266,16 +16491,16 @@

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    @@ -16319,20 +16544,20 @@

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    + + + + + + + + + + + + + + + + @@ -16394,20 +16619,20 @@

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    @@ -16426,12 +16651,12 @@

    Navigation

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    @@ -16469,20 +16694,20 @@

    Navigation

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    @@ -16491,22 +16716,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

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    @@ -16544,20 +16769,20 @@

    Navigation

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    @@ -16619,7 +16844,7 @@

    Navigation

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    Navigation

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    + + + + + + @@ -16694,7 +16919,7 @@

    Navigation

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    @@ -16769,7 +16994,7 @@

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    + + + + + + + + @@ -16919,7 +17144,7 @@

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    Ne

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    Cl

    -

    Ar

    + + + + + + @@ -16994,44 +17219,20 @@

    Navigation

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    Navigation

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    @@ -17103,6 +17293,41 @@

    Navigation

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    heavy-aug-cc-pvtz-dual

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    + + + + + + + + + + + + + + @@ -17144,20 +17369,44 @@

    Navigation

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    @@ -17194,6 +17443,30 @@

    Navigation

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    heavy-aug-cc-pcvtz

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    @@ -17256,6 +17518,44 @@

    Navigation

    + +

    heavy-aug-cc-pwcvtz-dk

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    + + + + + @@ -17294,20 +17594,20 @@

    Navigation

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    Navigation

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    @@ -17369,20 +17669,20 @@

    Navigation

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    Navigation

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    + + + + + + + + + + + + + + + + @@ -17444,10 +17744,10 @@

    Navigation

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    Navigation

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    Navigation

    Ar

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    @@ -17594,10 +17894,26 @@

    Navigation

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    heavy-aug-cc-pwcvtz-dk

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    Navigation

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    - - - - - - @@ -17669,7 +17969,7 @@

    Navigation

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    Navigation

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    + + + + + + @@ -17744,82 +18044,7 @@

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    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    heavy-aug-cc-pwcvtz

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    heavy-aug-cc-pv_tpd_z-ri

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    Navigation

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    - - - - - - - - - - - - - - - - - - - @@ -18418,56 +18618,6 @@

    Navigation

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    - - - - - - - - - - - @@ -18494,20 +18644,20 @@

    Navigation

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    jun-cc-pvtz-jkfit

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    @@ -18794,10 +18944,10 @@

    Navigation

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    Navigation

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    @@ -18869,7 +19019,7 @@

    Navigation

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    Navigation

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    + + + + + + @@ -18944,20 +19094,20 @@

    Navigation

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    Navigation

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    Navigation

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    @@ -19094,7 +19244,7 @@

    Navigation

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    may-cc-pwcvtz

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    Navigation

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    @@ -19469,20 +19619,20 @@

    Navigation

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    may-cc-pvtz

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    @@ -19501,12 +19651,12 @@

    Navigation

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    may-cc-pwcvtz-ri

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    may-cc-pcvtz

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    @@ -19619,20 +19769,20 @@

    Navigation

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    may-cc-pcvtz

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    @@ -19651,12 +19801,12 @@

    Navigation

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    @@ -19694,20 +19844,20 @@

    Navigation

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    @@ -19726,12 +19876,12 @@

    Navigation

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    + + + + + + @@ -19769,10 +19919,10 @@

    Navigation

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    @@ -19844,20 +19994,20 @@

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    @@ -19919,20 +20069,20 @@

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    @@ -19951,12 +20101,12 @@

    Navigation

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    + + + + + + @@ -19994,20 +20144,20 @@

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    @@ -20026,12 +20176,12 @@

    Navigation

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    @@ -20069,20 +20219,20 @@

    Navigation

    -

    may-cc-pcv_tpd_z

    +

    may-cc-pwcv_tpd_z-ri

    5D/7F

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    @@ -20144,26 +20294,26 @@

    Navigation

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    may-cc-pwcv_tpd_z-ri

    -

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    @@ -20219,7 +20369,11 @@

    Navigation

    -

    may-cc-pv_tpd_z

    +

    Dunning Q-zeta

    + + + +

    cc-pwcvqz

    5D/7F

    H

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    @@ -20241,9 +20395,22 @@

    Navigation

    Ar

    +

    Sc

    +

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    + @@ -20251,12 +20418,6 @@

    Navigation

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    @@ -20286,6 +20447,20 @@

    Navigation

    + +

    cc-pwcvqz-dk

    +

    5D/7F

    + + + + + + + + + + + @@ -20293,8 +20468,18 @@

    Navigation

    - - + + +

    Sc

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    Ni

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    @@ -20337,6 +20522,49 @@

    Navigation

    + +

    cc-pwcvqz-ri

    +

    5D/7F

    +

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    + + + + + + + + + + + + + + + + + + + + + + @@ -20368,15 +20596,12 @@

    Navigation

    - -

    Dunning Q-zeta

    - -

    cc-pcvqz

    +

    cc-pcvqz-f12-optri

    5D/7F

    H

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    @@ -20394,7 +20619,7 @@

    Navigation

    Cl

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    + @@ -20448,7 +20673,7 @@

    Navigation

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    cc-pvqz-dk

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    cc-pvqz-f12

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    Cu

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    Zn

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    Ga

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    Ge

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    + + + + + + + + + + + + + + + + @@ -20523,10 +20748,10 @@

    Navigation

    -

    cc-pvqz

    +

    cc-pvqz-f12-optri

    5D/7F

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    @@ -20544,23 +20769,23 @@

    Navigation

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    Ga

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    Ge

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    Se

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    Br

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    Kr

    + + + + + + + + + + + + + + + + + @@ -20598,7 +20823,7 @@

    Navigation

    -

    cc-pvqz-f12

    +

    cc-pcvqz

    5D/7F

    H

    He

    @@ -20619,7 +20844,7 @@

    Navigation

    Cl

    Ar

    - +

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    @@ -20673,10 +20898,10 @@

    Navigation

    -

    cc-pvqz-f12-optri

    +

    cc-pcvqz-dk

    5D/7F

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    - +

    He

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    @@ -20748,20 +20973,20 @@

    Navigation

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    cc-pvqz-jkfit

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    cc-pvqz-ri

    5D/7F

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    Mg

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    @@ -20823,7 +21048,7 @@

    Navigation

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    cc-pvqz-dual

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    @@ -20845,22 +21070,22 @@

    Navigation

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    - - - - - - - - - - - - - - - - +

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    @@ -20898,20 +21123,20 @@

    Navigation

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    cc-pcvqz-f12

    +

    cc-pvqz-jkfit

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    B

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    @@ -20930,12 +21155,12 @@

    Navigation

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    Se

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    @@ -20973,7 +21198,7 @@

    Navigation

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    cc-pvqz-ri

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    cc-pvqz-dual

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    @@ -21005,19 +21230,6 @@

    Navigation

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    Ga

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    - - - - - - - @@ -21047,15 +21259,6 @@

    Navigation

    - -

    cc-pwcvqz-dk

    -

    5D/7F

    - - - - - - @@ -21069,7 +21272,29 @@

    Navigation

    + +

    cc-pvqz

    +

    5D/7F

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    H

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    He

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    Li

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    Be

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    B

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    @@ -21080,12 +21305,12 @@

    Navigation

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    @@ -21123,10 +21348,10 @@

    Navigation

    -

    cc-pcvqz-f12-optri

    +

    cc-pcvqz-f12

    5D/7F

    H

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    He

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    @@ -21198,7 +21423,7 @@

    Navigation

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    cc-pwcvqz-ri

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    cc-pcv_qpd_z

    5D/7F

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    He

    @@ -21219,7 +21444,7 @@

    Navigation

    Cl

    Ar

    - +

    Ca

    @@ -21273,7 +21498,7 @@

    Navigation

    -

    cc-pwcvqz

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    @@ -21295,21 +21520,21 @@

    Navigation

    Ar

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    Mn

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    Fe

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    Ni

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    Cu

    -

    Zn

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    Br

    + + + + + + + + + + + @@ -21348,20 +21573,20 @@

    Navigation

    -

    cc-pcvqz-dk

    +

    cc-pv_qpd_z-jkfit

    5D/7F

    H

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    @@ -21380,12 +21605,12 @@

    Navigation

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    @@ -21423,7 +21648,7 @@

    Navigation

    -

    cc-pwcv_qpd_z-ri

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    cc-pwcv_qpd_z

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    @@ -21445,21 +21670,21 @@

    Navigation

    Ar

    +

    Sc

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    @@ -21498,20 +21723,20 @@

    Navigation

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    cc-pv_qpd_z-jkfit

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    cc-pv_qpd_z

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    @@ -21519,17 +21744,17 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - +

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    @@ -21573,7 +21798,7 @@

    Navigation

    -

    cc-pcv_qpd_z

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    cc-pv_qpd_z-ri

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    @@ -21594,12 +21819,6 @@

    Navigation

    Cl

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    -

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    - - - - - @@ -21611,6 +21830,12 @@

    Navigation

    +

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    @@ -21648,7 +21873,7 @@

    Navigation

    -

    cc-pwcv_qpd_z

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    aug-cc-pvqz

    5D/7F

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    @@ -21680,12 +21905,12 @@

    Navigation

    Ni

    Cu

    Zn

    - - - - +

    Ga

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    +

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    Br

    - +

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    @@ -21723,20 +21948,20 @@

    Navigation

    -

    cc-pv_qpd_z-ri

    +

    aug-cc-pwcvqz-ri

    5D/7F

    H

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    @@ -21755,12 +21980,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

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    -

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    + + + + + + @@ -21798,7 +22023,7 @@

    Navigation

    -

    cc-pv_qpd_z

    +

    aug-cc-pcvqz-dk

    5D/7F

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    @@ -21819,23 +22044,23 @@

    Navigation

    Cl

    Ar

    -

    Ca

    -

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    Ga

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    Ge

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    As

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    Se

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    Br

    -

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    + + + + + + + + + + + + + + + + + @@ -21873,7 +22098,7 @@

    Navigation

    -

    aug-cc-pvqz-dk

    +

    aug-cc-pwcvqz

    5D/7F

    H

    He

    @@ -21905,21 +22130,11 @@

    Navigation

    Ni

    Cu

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

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    - - - - - +

    Br

    @@ -21947,9 +22162,6 @@

    Navigation

    - -

    aug-cc-pwcvqz-dk

    -

    5D/7F

    @@ -21960,32 +22172,45 @@

    Navigation

    + +

    aug-cc-pvqz-ri

    +

    5D/7F

    +

    H

    +

    He

    +

    B

    +

    C

    +

    N

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    O

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    Ne

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    Al

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    Cl

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    Ar

    -

    Sc

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    V

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    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

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    Ga

    +

    Ge

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    @@ -22023,20 +22248,20 @@

    Navigation

    -

    aug-cc-pcvqz-dk

    +

    aug-cc-pvqz-optri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -22098,50 +22323,50 @@

    Navigation

    -

    aug-cc-pvqz-ri

    +

    aug-cc-pwcvqz-dk

    5D/7F

    -

    H

    -

    He

    - - -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    - - -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    - - - - - - + + + + + + + + + + + + + + + + + + + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    + + + + + + + + + + + + @@ -22173,20 +22398,20 @@

    Navigation

    -

    aug-cc-pcvqz

    +

    aug-cc-pvqz-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -22205,12 +22430,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

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    @@ -22248,7 +22473,7 @@

    Navigation

    -

    aug-cc-pvqz

    +

    aug-cc-pvqz-dk

    5D/7F

    H

    He

    @@ -22323,7 +22548,7 @@

    Navigation

    -

    aug-cc-pvqz-dual

    +

    aug-cc-pcvqz

    5D/7F

    H

    He

    @@ -22398,7 +22623,7 @@

    Navigation

    -

    aug-cc-pwcvqz

    +

    aug-cc-pvqz-dual

    5D/7F

    H

    He

    @@ -22420,21 +22645,21 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Br

    + + + + + + + + + + + @@ -22473,10 +22698,10 @@

    Navigation

    -

    aug-cc-pvqz-jkfit

    +

    aug-cc-pwcv_qpd_z-ri

    5D/7F

    H

    - +

    He

    B

    @@ -22505,12 +22730,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -22548,7 +22773,7 @@

    Navigation

    -

    aug-cc-pvqz-optri

    +

    aug-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    @@ -22580,12 +22805,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

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    +

    Se

    +

    Br

    +

    Kr

    @@ -22623,20 +22848,20 @@

    Navigation

    -

    aug-cc-pwcvqz-ri

    +

    aug-cc-pcv_qpd_z

    5D/7F

    H

    He

    - - +

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    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

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    @@ -22698,20 +22923,20 @@

    Navigation

    -

    aug-cc-pwcv_qpd_z-ri

    +

    aug-cc-pv_qpd_z

    5D/7F

    H

    He

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    Be

    B

    C

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    F

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    +

    Mg

    Al

    Si

    P

    @@ -22720,22 +22945,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

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    Zn

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    Ga

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    Ge

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    Se

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    @@ -22773,20 +22998,20 @@

    Navigation

    -

    aug-cc-pv_qpd_z-jkfit

    +

    aug-cc-pwcv_qpd_z

    5D/7F

    H

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    He

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    Li

    +

    Be

    B

    C

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    O

    F

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    Na

    +

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    Al

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    @@ -22795,22 +23020,22 @@

    Navigation

    Ar

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    - - - - - - -

    Ga

    -

    Ge

    -

    As

    -

    Se

    Br

    -

    Kr

    + @@ -22848,20 +23073,20 @@

    Navigation

    -

    aug-cc-pcv_qpd_z

    +

    aug-cc-pv_qpd_z-jkfit

    5D/7F

    H

    -

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    Li

    -

    Be

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    B

    C

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    Na

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    Mg

    + +

    Al

    Si

    P

    @@ -22880,12 +23105,12 @@

    Navigation

    - - - - - - +

    Ga

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    Se

    +

    Br

    +

    Kr

    @@ -22923,44 +23148,20 @@

    Navigation

    -

    aug-cc-pv_qpd_z

    +

    d-aug-cc-pvqz

    5D/7F

    H

    He

    -

    Li

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    Be

    + +

    B

    C

    N

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    -

    Mg

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    Al

    -

    Si

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    P

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    Ti

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    V

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    Cr

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    Mn

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    Fe

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    Co

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    Ni

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    Cu

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    Zn

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    Ga

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    Ge

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    Se

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    Br

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    Kr

    @@ -22997,27 +23198,10 @@

    Navigation

    - -

    aug-cc-pv_qpd_z-ri

    -

    5D/7F

    -

    H

    -

    He

    -

    B

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    C

    -

    N

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    P

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    S

    -

    Cl

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    Ar

    @@ -23030,14 +23214,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    - - @@ -23046,6 +23222,19 @@

    Navigation

    + +

    d-aug-cc-pwcvqz

    +

    5D/7F

    +

    H

    +

    He

    + + +

    B

    +

    C

    +

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    O

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    F

    +

    Ne

    @@ -23072,45 +23261,6 @@

    Navigation

    - -

    aug-cc-pwcv_qpd_z

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

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    F

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    Ne

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    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - -

    Sc

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    Ti

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    V

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    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    - - - - -

    Br

    - @@ -23148,7 +23298,7 @@

    Navigation

    -

    d-aug-cc-pwcvqz

    +

    d-aug-cc-pcvqz

    5D/7F

    H

    He

    @@ -23223,43 +23373,43 @@

    Navigation

    -

    d-aug-cc-pcvqz

    +

    heavy-aug-cc-pwcvqz

    5D/7F

    H

    He

    - - +

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    Be

    B

    C

    N

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    F

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    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    - - - - - - - - - - - - - - - - - - - +

    Br

    @@ -23298,7 +23448,7 @@

    Navigation

    -

    d-aug-cc-pvqz

    +

    heavy-aug-cc-pwcvqz-ri

    5D/7F

    H

    He

    @@ -23312,12 +23462,12 @@

    Navigation

    Ne

    - - - - - - +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -23373,7 +23523,7 @@

    Navigation

    -

    heavy-aug-cc-pwcvqz

    +

    heavy-aug-cc-pcvqz-dk

    5D/7F

    H

    He

    @@ -23395,21 +23545,21 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Br

    + + + + + + + + + + + @@ -23598,20 +23748,20 @@

    Navigation

    -

    heavy-aug-cc-pvqz-ri

    +

    heavy-aug-cc-pvqz-dk

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -23620,16 +23770,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    Ga

    Ge

    As

    @@ -23673,20 +23823,20 @@

    Navigation

    -

    heavy-aug-cc-pvqz-jkfit

    +

    heavy-aug-cc-pvqz-dual

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -23705,12 +23855,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -23823,20 +23973,20 @@

    Navigation

    -

    heavy-aug-cc-pcvqz-dk

    +

    heavy-aug-cc-pvqz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

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    Ne

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    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -23855,12 +24005,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -23898,10 +24048,10 @@

    Navigation

    -

    heavy-aug-cc-pwcvqz-ri

    +

    heavy-aug-cc-pvqz-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -23930,12 +24080,12 @@

    Navigation

    - - - - - - +

    Ga

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    Ge

    +

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    +

    Se

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    Br

    +

    Kr

    @@ -23973,7 +24123,7 @@

    Navigation

    -

    heavy-aug-cc-pvqz-dk

    +

    heavy-aug-cc-pcv_qpd_z

    5D/7F

    H

    He

    @@ -23995,22 +24145,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

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    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

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    Se

    -

    Br

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    Kr

    + + + + + + + + + + + + + + + + @@ -24048,7 +24198,7 @@

    Navigation

    -

    heavy-aug-cc-pvqz-dual

    +

    heavy-aug-cc-pwcv_qpd_z

    5D/7F

    H

    He

    @@ -24070,10 +24220,21 @@

    Navigation

    Ar

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Br

    @@ -24111,6 +24272,70 @@

    Navigation

    + +

    heavy-aug-cc-pv_qpd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

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    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

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    Zn

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    Ga

    +

    Ge

    +

    As

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    Se

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    Br

    +

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    + + + + + + + + + + + + + + + + + + + + + + + + + @@ -24123,10 +24348,10 @@

    Navigation

    -

    heavy-aug-cc-pv_qpd_z-ri

    +

    heavy-aug-cc-pv_qpd_z-jkfit

    5D/7F

    H

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    He

    +

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    @@ -24198,7 +24423,7 @@

    Navigation

    -

    heavy-aug-cc-pwcv_qpd_z-ri

    +

    heavy-aug-cc-pwcv_qpd_z-ri

    5D/7F

    H

    He

    @@ -24273,7 +24498,82 @@

    Navigation

    -

    heavy-aug-cc-pcv_qpd_z

    +

    heavy-aug-cc-pv_qpd_z-ri

    +

    5D/7F

    +

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    +

    He

    + + +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    + + +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + + + +

    Ga

    +

    Ge

    +

    As

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    Se

    +

    Br

    +

    Kr

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    jun-cc-pwcvqz

    5D/7F

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    He

    @@ -24309,7 +24609,7 @@

    Navigation

    - +

    Br

    @@ -24348,10 +24648,10 @@

    Navigation

    -

    heavy-aug-cc-pv_qpd_z-jkfit

    +

    jun-cc-pwcvqz-ri

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    @@ -24380,12 +24680,12 @@

    Navigation

    -

    Ga

    -

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    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -24423,7 +24723,7 @@

    Navigation

    -

    heavy-aug-cc-pv_qpd_z

    +

    jun-cc-pcvqz

    5D/7F

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    He

    @@ -24445,22 +24745,22 @@

    Navigation

    Ar

    -

    Sc

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    Ti

    -

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    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

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    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

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    -

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    Kr

    + + + + + + + + + + + + + + + + @@ -24498,20 +24798,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv_qpd_z

    +

    jun-cc-pvqz-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

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    Mg

    + +

    Al

    Si

    P

    @@ -24520,27 +24820,27 @@

    Navigation

    Ar

    -

    Sc

    -

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    -

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    -

    Cr

    -

    Mn

    -

    Fe

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    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Br

    +

    Ga

    +

    Ge

    +

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    +

    Se

    +

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    +

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    + + + + + @@ -24573,7 +24873,7 @@

    Navigation

    -

    jun-cc-pwcvqz-ri

    +

    jun-cc-pvqz-ri

    5D/7F

    H

    He

    @@ -24605,6 +24905,12 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -24641,6 +24947,75 @@

    Navigation

    + +

    jun-cc-pvqz

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

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    C

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    Na

    +

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    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + + + +

    Ga

    +

    Ge

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    As

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    Se

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    +

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    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + @@ -24648,7 +25023,7 @@

    Navigation

    -

    jun-cc-pwcvqz

    +

    jun-cc-pwcv_qpd_z

    5D/7F

    H

    He

    @@ -24723,20 +25098,20 @@

    Navigation

    -

    jun-cc-pcvqz

    +

    jun-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

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    Mg

    + +

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    @@ -24755,12 +25130,12 @@

    Navigation

    - - - - - - +

    Ga

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    +

    Br

    +

    Kr

    @@ -24798,7 +25173,7 @@

    Navigation

    -

    jun-cc-pvqz

    +

    jun-cc-pv_qpd_z

    5D/7F

    H

    He

    @@ -24873,10 +25248,10 @@

    Navigation

    -

    jun-cc-pvqz-jkfit

    +

    jun-cc-pwcv_qpd_z-ri

    5D/7F

    H

    - +

    He

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    @@ -24905,12 +25280,12 @@

    Navigation

    -

    Ga

    -

    Ge

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    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -24948,10 +25323,10 @@

    Navigation

    -

    jun-cc-pvqz-ri

    +

    jun-cc-pv_qpd_z-jkfit

    5D/7F

    H

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    He

    +

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    @@ -25023,7 +25398,82 @@

    Navigation

    -

    jun-cc-pv_qpd_z-ri

    +

    jun-cc-pcv_qpd_z

    +

    5D/7F

    +

    H

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    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

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    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    may-cc-pvqz-ri

    5D/7F

    H

    He

    @@ -25098,7 +25548,7 @@

    Navigation

    -

    jun-cc-pv_qpd_z-jkfit

    +

    may-cc-pvqz-jkfit

    5D/7F

    H

    @@ -25173,7 +25623,7 @@

    Navigation

    -

    jun-cc-pv_qpd_z

    +

    may-cc-pvqz

    5D/7F

    H

    He

    @@ -25248,20 +25698,20 @@

    Navigation

    -

    jun-cc-pwcv_qpd_z

    +

    may-cc-pwcvqz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

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    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -25284,7 +25734,7 @@

    Navigation

    -

    Br

    + @@ -25323,7 +25773,7 @@

    Navigation

    -

    jun-cc-pcv_qpd_z

    +

    may-cc-pcvqz

    5D/7F

    H

    He

    @@ -25398,20 +25848,20 @@

    Navigation

    -

    jun-cc-pwcv_qpd_z-ri

    +

    may-cc-pwcvqz

    5D/7F

    H

    He

    - - +

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    +

    Be

    B

    C

    N

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    F

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -25434,7 +25884,7 @@

    Navigation

    - +

    Br

    @@ -25473,20 +25923,20 @@

    Navigation

    -

    may-cc-pvqz

    +

    may-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

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    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -25548,7 +25998,7 @@

    Navigation

    -

    may-cc-pvqz-jkfit

    +

    may-cc-pv_qpd_z-jkfit

    5D/7F

    H

    @@ -25623,20 +26073,20 @@

    Navigation

    -

    may-cc-pwcvqz-ri

    +

    may-cc-pwcv_qpd_z

    5D/7F

    H

    He

    - - +

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    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -25659,7 +26109,7 @@

    Navigation

    - +

    Br

    @@ -25698,7 +26148,7 @@

    Navigation

    -

    may-cc-pwcvqz

    +

    may-cc-pcv_qpd_z

    5D/7F

    H

    He

    @@ -25734,7 +26184,7 @@

    Navigation

    -

    Br

    + @@ -25773,20 +26223,20 @@

    Navigation

    -

    may-cc-pcvqz

    +

    may-cc-pwcv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

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    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -25848,20 +26298,20 @@

    Navigation

    -

    may-cc-pvqz-ri

    +

    may-cc-pv_qpd_z

    5D/7F

    H

    He

    - - +

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    +

    Be

    B

    C

    N

    O

    F

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    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -25923,7 +26373,7 @@

    Navigation

    -

    may-cc-pwcv_qpd_z-ri

    +

    apr-cc-pvqz-ri

    5D/7F

    H

    He

    @@ -25955,12 +26405,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

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    +

    Se

    +

    Br

    +

    Kr

    @@ -25998,20 +26448,20 @@

    Navigation

    -

    may-cc-pcv_qpd_z

    +

    apr-cc-pwcvqz-ri

    5D/7F

    H

    He

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    Li

    -

    Be

    + +

    B

    C

    N

    O

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    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -26073,7 +26523,7 @@

    Navigation

    -

    may-cc-pwcv_qpd_z

    +

    apr-cc-pcvqz

    5D/7F

    H

    He

    @@ -26109,7 +26559,7 @@

    Navigation

    -

    Br

    + @@ -26148,7 +26598,7 @@

    Navigation

    -

    may-cc-pv_qpd_z

    +

    apr-cc-pvqz

    5D/7F

    H

    He

    @@ -26223,20 +26673,20 @@

    Navigation

    -

    may-cc-pv_qpd_z-jkfit

    +

    apr-cc-pwcvqz

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

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    O

    F

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    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -26255,12 +26705,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    + + + +

    Br

    -

    Kr

    + @@ -26298,10 +26748,10 @@

    Navigation

    -

    may-cc-pv_qpd_z-ri

    +

    apr-cc-pvqz-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -26373,7 +26823,7 @@

    Navigation

    -

    apr-cc-pwcvqz-ri

    +

    apr-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    @@ -26405,12 +26855,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -26448,20 +26898,20 @@

    Navigation

    -

    apr-cc-pvqz-jkfit

    +

    apr-cc-pv_qpd_z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -26523,20 +26973,20 @@

    Navigation

    -

    apr-cc-pvqz-ri

    +

    apr-cc-pcv_qpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -26555,12 +27005,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -26598,20 +27048,20 @@

    Navigation

    -

    apr-cc-pwcvqz

    +

    apr-cc-pv_qpd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -26630,12 +27080,12 @@

    Navigation

    - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    Br

    - +

    Kr

    @@ -26673,20 +27123,20 @@

    Navigation

    -

    apr-cc-pvqz

    +

    apr-cc-pwcv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -26705,12 +27155,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -26748,7 +27198,7 @@

    Navigation

    -

    apr-cc-pcvqz

    +

    apr-cc-pwcv_qpd_z

    5D/7F

    H

    He

    @@ -26784,7 +27234,7 @@

    Navigation

    - +

    Br

    @@ -26823,26 +27273,22 @@

    Navigation

    -

    apr-cc-pv_qpd_z-jkfit

    -

    5D/7F

    -

    H

    + + + + + + + + + + + -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -26855,12 +27301,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -26897,8 +27337,22 @@

    Navigation

    + + + + + + + + + + + +

    Dunning 5-zeta

    + + -

    apr-cc-pcv_qpd_z

    +

    cc-pwcv5z

    5D/7F

    H

    He

    @@ -26919,17 +27373,17 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -26973,12 +27427,12 @@

    Navigation

    -

    apr-cc-pwcv_qpd_z-ri

    +

    cc-pcv5z-dk-alt

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    @@ -27048,20 +27502,20 @@

    Navigation

    -

    apr-cc-pv_qpd_z-ri

    +

    cc-pwcv5z-ri

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -27080,12 +27534,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -27123,7 +27577,7 @@

    Navigation

    -

    apr-cc-pv_qpd_z

    +

    cc-pv5z-ri

    5D/7F

    H

    He

    @@ -27155,12 +27609,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -27198,7 +27652,7 @@

    Navigation

    -

    apr-cc-pwcv_qpd_z

    +

    cc-pv5z

    5D/7F

    H

    He

    @@ -27219,6 +27673,23 @@

    Navigation

    Cl

    Ar

    +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -27234,9 +27705,6 @@

    Navigation

    -

    Br

    - - @@ -27258,7 +27726,29 @@

    Navigation

    + +

    cc-pcv5z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    +

    Ca

    @@ -27272,8 +27762,6 @@

    Navigation

    - - @@ -27313,11 +27801,27 @@

    Navigation

    + +

    cc-pv5z-jkfit

    +

    5D/7F

    +

    H

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -27330,6 +27834,12 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -27347,13 +27857,7 @@

    Navigation

    - -

    Dunning 5-zeta

    - - -

    cc-pwcv5z-dk

    -

    5D/7F

    @@ -27372,18 +27876,39 @@

    Navigation

    + +

    cc-pv5z-f12

    +

    5D/7F

    +

    H

    +

    He

    + + +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    + + +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    @@ -27427,7 +27952,7 @@

    Navigation

    -

    cc-pv5z

    +

    cc-pv5z-dk

    5D/7F

    H

    He

    @@ -27448,7 +27973,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    +

    Sc

    Ti

    V

    @@ -27502,7 +28027,82 @@

    Navigation

    -

    cc-pv5z-f12

    +

    cc-pwcv5z-dk

    +

    5D/7F

    + + + + + + + + + + + + + + + + + + + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    cc-pcv5z-dk

    5D/7F

    H

    He

    @@ -27514,8 +28114,8 @@

    Navigation

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -27577,20 +28177,20 @@

    Navigation

    -

    cc-pv5z-jkfit

    +

    cc-pv_5pd_z-ri

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -27609,12 +28209,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -27652,7 +28252,7 @@

    Navigation

    -

    cc-pv5z-dk

    +

    cc-pwcv_5pd_z

    5D/7F

    H

    He

    @@ -27673,7 +28273,7 @@

    Navigation

    Cl

    Ar

    - +

    Ca

    Sc

    Ti

    V

    @@ -27684,12 +28284,12 @@

    Navigation

    Ni

    Cu

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -27727,7 +28327,7 @@

    Navigation

    -

    cc-pv5z-ri

    +

    cc-pcv_5pd_z

    5D/7F

    H

    He

    @@ -27748,7 +28348,7 @@

    Navigation

    Cl

    Ar

    - +

    Ca

    @@ -27802,7 +28402,7 @@

    Navigation

    -

    cc-pcv5z-dk-alt

    +

    cc-pwcv_5pd_z-ri

    5D/7F

    H

    He

    @@ -27814,8 +28414,8 @@

    Navigation

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -27877,20 +28477,20 @@

    Navigation

    -

    cc-pcv5z

    +

    cc-pv_5pd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -27898,12 +28498,6 @@

    Navigation

    Cl

    Ar

    -

    Ca

    - - - - - @@ -27915,6 +28509,12 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -27952,7 +28552,7 @@

    Navigation

    -

    cc-pwcv5z-ri

    +

    cc-pv_5pd_z

    5D/7F

    H

    He

    @@ -27973,23 +28573,23 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - - - - - - - +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -28027,7 +28627,7 @@

    Navigation

    -

    cc-pwcv5z

    +

    aug-cc-pv5z

    5D/7F

    H

    He

    @@ -28048,7 +28648,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    +

    Sc

    Ti

    V

    @@ -28059,6 +28659,12 @@

    Navigation

    Ni

    Cu

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -28095,33 +28701,17 @@

    Navigation

    + +

    aug-cc-pwcv5z-dk

    +

    5D/7F

    - -

    cc-pcv5z-dk

    -

    5D/7F

    -

    H

    -

    He

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -28134,6 +28724,16 @@

    Navigation

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -28177,7 +28777,7 @@

    Navigation

    -

    cc-pwcv_5pd_z

    +

    aug-cc-pwcv5z

    5D/7F

    H

    He

    @@ -28198,7 +28798,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    +

    Sc

    Ti

    V

    @@ -28252,20 +28852,20 @@

    Navigation

    -

    cc-pcv_5pd_z

    +

    aug-cc-pv5z-optri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28273,7 +28873,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    + @@ -28327,7 +28927,7 @@

    Navigation

    -

    cc-pwcv_5pd_z-ri

    +

    aug-cc-pcv5z

    5D/7F

    H

    He

    @@ -28402,10 +29002,10 @@

    Navigation

    -

    cc-pv_5pd_z-jkfit

    +

    aug-cc-pcv5z-dk

    5D/7F

    H

    - +

    He

    B

    @@ -28434,12 +29034,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -28477,20 +29077,20 @@

    Navigation

    -

    cc-pv_5pd_z

    +

    aug-cc-pv5z-dk

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28498,7 +29098,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    +

    Sc

    Ti

    V

    @@ -28552,20 +29152,20 @@

    Navigation

    -

    cc-pv_5pd_z-ri

    +

    aug-cc-pwcv5z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28627,20 +29227,20 @@

    Navigation

    -

    aug-cc-pcv5z

    +

    aug-cc-pv5z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28702,20 +29302,20 @@

    Navigation

    -

    aug-cc-pwcv5z

    +

    aug-cc-pv5z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28724,16 +29324,6 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    @@ -28744,6 +29334,16 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + @@ -28777,20 +29377,20 @@

    Navigation

    -

    aug-cc-pv5z-dk

    +

    aug-cc-pv_5pd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -28852,20 +29452,20 @@

    Navigation

    -

    aug-cc-pv5z

    +

    aug-cc-pv_5pd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28874,22 +29474,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -28927,7 +29527,7 @@

    Navigation

    -

    aug-cc-pwcv5z-ri

    +

    aug-cc-pwcv_5pd_z-ri

    5D/7F

    H

    He

    @@ -29002,20 +29602,20 @@

    Navigation

    -

    aug-cc-pv5z-jkfit

    +

    aug-cc-pcv_5pd_z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -29034,12 +29634,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -29077,10 +29677,10 @@

    Navigation

    -

    aug-cc-pv5z-optri

    +

    aug-cc-pv_5pd_z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -29109,12 +29709,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -29152,20 +29752,20 @@

    Navigation

    -

    aug-cc-pv5z-ri

    +

    aug-cc-pwcv_5pd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -29174,16 +29774,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -29227,8 +29827,18 @@

    Navigation

    -

    aug-cc-pwcv5z-dk

    +

    d-aug-cc-pv5z

    5D/7F

    +

    H

    +

    He

    + + +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    @@ -29249,16 +29859,6 @@

    Navigation

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    @@ -29302,7 +29902,7 @@

    Navigation

    -

    aug-cc-pcv5z-dk

    +

    d-aug-cc-pwcv5z

    5D/7F

    H

    He

    @@ -29316,12 +29916,12 @@

    Navigation

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + @@ -29377,7 +29977,7 @@

    Navigation

    -

    aug-cc-pwcv_5pd_z-ri

    +

    d-aug-cc-pcv5z

    5D/7F

    H

    He

    @@ -29391,12 +29991,12 @@

    Navigation

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + @@ -29452,10 +30052,10 @@

    Navigation

    -

    aug-cc-pv_5pd_z-jkfit

    +

    heavy-aug-cc-pv5z-dk

    5D/7F

    H

    - +

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    @@ -29474,16 +30074,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

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    Ga

    Ge

    As

    @@ -29527,26 +30127,26 @@

    Navigation

    -

    aug-cc-pwcv_5pd_z

    +

    heavy-aug-cc-pwcv5z-dk

    5D/7F

    H

    He

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    -

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    C

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    Na

    -

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    -

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    Si

    -

    P

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    -

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    -

    Ar

    + + + + + + + + + + + + + + + +

    Sc

    @@ -29602,20 +30202,20 @@

    Navigation

    -

    aug-cc-pv_5pd_z

    +

    heavy-aug-cc-pv5z-ri

    5D/7F

    H

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    @@ -29624,22 +30224,22 @@

    Navigation

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    Cu

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    Zn

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    + + + + + + + + + + + + + + + + @@ -29677,7 +30277,7 @@

    Navigation

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    aug-cc-pv_5pd_z-ri

    +

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    5D/7F

    H

    He

    @@ -29752,20 +30352,20 @@

    Navigation

    -

    aug-cc-pcv_5pd_z

    +

    heavy-aug-cc-pv5z-jkfit

    5D/7F

    H

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    @@ -29784,12 +30384,12 @@

    Navigation

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    @@ -29827,18 +30427,46 @@

    Navigation

    -

    d-aug-cc-pwcv5z

    +

    heavy-aug-cc-pv5z

    5D/7F

    H

    He

    - - +

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    +

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    Mg

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    +

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    +

    Co

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    Ni

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    +

    Ge

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    +

    Se

    +

    Br

    +

    Kr

    + + @@ -29873,8 +30501,39 @@

    Navigation

    + +

    heavy-aug-cc-pwcv5z

    +

    5D/7F

    +

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    +

    He

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    +

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    @@ -29901,19 +30560,8 @@

    Navigation

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    d-aug-cc-pv5z

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    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    @@ -29928,75 +30576,27 @@

    Navigation

    + +

    heavy-aug-cc-pwcv5z-ri

    +

    5D/7F

    +

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    +

    He

    +

    B

    +

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    +

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    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    d-aug-cc-pcv5z

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    Ne

    - - - - - - - - +

    Al

    +

    Si

    +

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    S

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    Cl

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    Ar

    @@ -30052,82 +30652,7 @@

    Navigation

    -

    heavy-aug-cc-pv5z

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    5D/7F

    -

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    Kr

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    heavy-aug-cc-pcv5z

    +

    heavy-aug-cc-pcv5z

    5D/7F

    H

    He

    @@ -30202,7 +30727,7 @@

    Navigation

    -

    heavy-aug-cc-pv5z-jkfit

    +

    heavy-aug-cc-pv_5pd_z-jkfit

    5D/7F

    H

    @@ -30277,20 +30802,20 @@

    Navigation

    -

    heavy-aug-cc-pv5z-dk

    +

    heavy-aug-cc-pv_5pd_z

    5D/7F

    H

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    - - +

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    Be

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    Mg

    Al

    Si

    P

    @@ -30352,20 +30877,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv5z-ri

    +

    heavy-aug-cc-pcv_5pd_z

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    H

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    Be

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    @@ -30427,7 +30952,7 @@

    Navigation

    -

    heavy-aug-cc-pwcv5z

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    H

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    @@ -30502,7 +31027,7 @@

    Navigation

    -

    heavy-aug-cc-pv5z-ri

    +

    heavy-aug-cc-pwcv_5pd_z-ri

    5D/7F

    H

    He

    @@ -30577,7 +31102,7 @@

    Navigation

    -

    heavy-aug-cc-pcv5z-dk

    +

    heavy-aug-cc-pv_5pd_z-ri

    5D/7F

    H

    He

    @@ -30652,14 +31177,26 @@

    Navigation

    -

    heavy-aug-cc-pwcv5z-dk

    +

    jun-cc-pv5z-ri

    5D/7F

    H

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    +

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    @@ -30674,18 +31211,6 @@

    Navigation

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    Cu

    -

    Zn

    - - @@ -30727,7 +31252,7 @@

    Navigation

    -

    heavy-aug-cc-pcv_5pd_z

    +

    jun-cc-pv5z

    5D/7F

    H

    He

    @@ -30759,12 +31284,12 @@

    Navigation

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    Ga

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    Br

    +

    Kr

    @@ -30802,10 +31327,10 @@

    Navigation

    -

    heavy-aug-cc-pv_5pd_z-ri

    +

    jun-cc-pv5z-jkfit

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    H

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    @@ -30834,12 +31359,12 @@

    Navigation

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    @@ -30877,7 +31402,7 @@

    Navigation

    -

    heavy-aug-cc-pv_5pd_z

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    jun-cc-pcv5z

    5D/7F

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    He

    @@ -30899,32 +31424,6 @@

    Navigation

    Ar

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    - - - - - - - - - - @@ -30951,27 +31450,53 @@

    Navigation

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    5D/7F

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    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + + + + + + + + + + + + + + + + + + +

    jun-cc-pwcv5z

    +

    5D/7F

    +

    H

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    +

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    @@ -31027,10 +31552,10 @@

    Navigation

    -

    heavy-aug-cc-pv_5pd_z-jkfit

    +

    jun-cc-pwcv5z-ri

    5D/7F

    H

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    B

    @@ -31059,12 +31584,12 @@

    Navigation

    -

    Ga

    -

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    -

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    Se

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    -

    Kr

    + + + + + + @@ -31102,7 +31627,7 @@

    Navigation

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    heavy-aug-cc-pwcv_5pd_z

    +

    jun-cc-pv_5pd_z

    5D/7F

    H

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    @@ -31124,16 +31649,6 @@

    Navigation

    Ar

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    @@ -31144,6 +31659,16 @@

    Navigation

    +

    Ga

    +

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    +

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    + + + + @@ -31177,20 +31702,20 @@

    Navigation

    -

    jun-cc-pwcv5z-ri

    +

    jun-cc-pwcv_5pd_z

    5D/7F

    H

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    @@ -31252,7 +31777,7 @@

    Navigation

    -

    jun-cc-pv5z-jkfit

    +

    jun-cc-pv_5pd_z-jkfit

    5D/7F

    H

    @@ -31327,7 +31852,7 @@

    Navigation

    -

    jun-cc-pwcv5z

    +

    jun-cc-pcv_5pd_z

    5D/7F

    H

    He

    @@ -31402,7 +31927,7 @@

    Navigation

    -

    jun-cc-pv5z-ri

    +

    jun-cc-pwcv_5pd_z-ri

    5D/7F

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    He

    @@ -31477,20 +32002,20 @@

    Navigation

    -

    jun-cc-pcv5z

    +

    jun-cc-pv_5pd_z-ri

    5D/7F

    H

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    C

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    + +

    Al

    Si

    P

    @@ -31552,20 +32077,20 @@

    Navigation

    -

    jun-cc-pv5z

    +

    may-cc-pwcv5z-ri

    5D/7F

    H

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    -

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    -

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    B

    C

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    -

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    @@ -31584,12 +32109,12 @@

    Navigation

    -

    Ga

    -

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    -

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    -

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    -

    Kr

    + + + + + + @@ -31627,20 +32152,20 @@

    Navigation

    -

    jun-cc-pv_5pd_z-ri

    +

    may-cc-pv5z

    5D/7F

    H

    He

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    @@ -31659,12 +32184,12 @@

    Navigation

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    @@ -31702,7 +32227,7 @@

    Navigation

    -

    jun-cc-pv_5pd_z-jkfit

    +

    may-cc-pv5z-jkfit

    5D/7F

    H

    @@ -31777,7 +32302,7 @@

    Navigation

    -

    jun-cc-pcv_5pd_z

    +

    may-cc-pwcv5z

    5D/7F

    H

    He

    @@ -31852,20 +32377,20 @@

    Navigation

    -

    jun-cc-pv_5pd_z

    +

    may-cc-pv5z-ri

    5D/7F

    H

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    -

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    C

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    @@ -31884,12 +32409,12 @@

    Navigation

    -

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    -

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    -

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    -

    Kr

    + + + + + + @@ -31927,20 +32452,20 @@

    Navigation

    -

    jun-cc-pwcv_5pd_z-ri

    +

    may-cc-pcv5z

    5D/7F

    H

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    Al

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    @@ -32002,20 +32527,20 @@

    Navigation

    -

    jun-cc-pwcv_5pd_z

    +

    may-cc-pv_5pd_z-jkfit

    5D/7F

    H

    -

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    -

    Li

    -

    Be

    + + +

    B

    C

    N

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    F

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    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -32034,12 +32559,12 @@

    Navigation

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    Br

    +

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    @@ -32077,20 +32602,20 @@

    Navigation

    -

    may-cc-pwcv5z-ri

    +

    may-cc-pwcv_5pd_z

    5D/7F

    H

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    @@ -32152,20 +32677,20 @@

    Navigation

    -

    may-cc-pwcv5z

    +

    may-cc-pwcv_5pd_z-ri

    5D/7F

    H

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    -

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    C

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    + +

    Al

    Si

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    @@ -32227,20 +32752,20 @@

    Navigation

    -

    may-cc-pv5z-jkfit

    +

    may-cc-pv_5pd_z

    5D/7F

    H

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    Al

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    @@ -32302,20 +32827,20 @@

    Navigation

    -

    may-cc-pv5z-ri

    +

    may-cc-pcv_5pd_z

    5D/7F

    H

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    +

    Mg

    Al

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    P

    @@ -32377,20 +32902,20 @@

    Navigation

    -

    may-cc-pcv5z

    +

    may-cc-pv_5pd_z-ri

    5D/7F

    H

    He

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    + +

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    C

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    O

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    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -32452,20 +32977,20 @@

    Navigation

    -

    may-cc-pv5z

    +

    apr-cc-pwcv5z-ri

    5D/7F

    H

    He

    -

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    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -32484,12 +33009,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -32527,7 +33052,7 @@

    Navigation

    -

    may-cc-pcv_5pd_z

    +

    apr-cc-pv5z

    5D/7F

    H

    He

    @@ -32559,12 +33084,12 @@

    Navigation

    - - - - - - +

    Ga

    +

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    +

    Se

    +

    Br

    +

    Kr

    @@ -32602,20 +33127,20 @@

    Navigation

    -

    may-cc-pv_5pd_z

    +

    apr-cc-pv5z-ri

    5D/7F

    H

    He

    -

    Li

    -

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    + +

    B

    C

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    -

    Mg

    + +

    Al

    Si

    P

    @@ -32634,12 +33159,6 @@

    Navigation

    -

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    @@ -32676,21 +33195,27 @@

    Navigation

    - -

    may-cc-pv_5pd_z-jkfit

    -

    5D/7F

    -

    H

    + + + + +

    apr-cc-pcv5z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    B

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    +

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    Al

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    @@ -32709,12 +33234,12 @@

    Navigation

    -

    Ga

    -

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    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -32752,20 +33277,20 @@

    Navigation

    -

    may-cc-pwcv_5pd_z-ri

    +

    apr-cc-pwcv5z

    5D/7F

    H

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    Be

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    Al

    Si

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    @@ -32827,10 +33352,10 @@

    Navigation

    -

    may-cc-pv_5pd_z-ri

    +

    apr-cc-pv5z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -32859,12 +33384,12 @@

    Navigation

    - - - - - - +

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    Br

    +

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    @@ -32902,7 +33427,7 @@

    Navigation

    -

    may-cc-pwcv_5pd_z

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    5D/7F

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    @@ -32977,7 +33502,7 @@

    Navigation

    -

    apr-cc-pwcv5z

    +

    apr-cc-pcv_5pd_z

    5D/7F

    H

    He

    @@ -33052,7 +33577,7 @@

    Navigation

    -

    apr-cc-pv5z-ri

    +

    apr-cc-pv_5pd_z-ri

    5D/7F

    H

    He

    @@ -33127,20 +33652,20 @@

    Navigation

    -

    apr-cc-pv5z-jkfit

    +

    apr-cc-pv_5pd_z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

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    O

    F

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    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -33202,7 +33727,7 @@

    Navigation

    -

    apr-cc-pwcv5z-ri

    +

    apr-cc-pwcv_5pd_z-ri

    5D/7F

    H

    He

    @@ -33277,95 +33802,20 @@

    Navigation

    -

    apr-cc-pcv5z

    +

    apr-cc-pv_5pd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    apr-cc-pv5z

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -33427,7 +33877,7 @@

    Navigation

    -

    apr-cc-pv_5pd_z-ri

    +

    mar-cc-pv5z-ri

    5D/7F

    H

    He

    @@ -33502,20 +33952,20 @@

    Navigation

    -

    apr-cc-pcv_5pd_z

    +

    mar-cc-pv5z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -33534,12 +33984,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -33577,7 +34027,7 @@

    Navigation

    -

    apr-cc-pwcv_5pd_z

    +

    mar-cc-pwcv5z

    5D/7F

    H

    He

    @@ -33652,20 +34102,20 @@

    Navigation

    -

    apr-cc-pv_5pd_z-jkfit

    +

    mar-cc-pv5z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -33727,20 +34177,20 @@

    Navigation

    -

    apr-cc-pv_5pd_z

    +

    mar-cc-pwcv5z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -33759,12 +34209,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -33802,20 +34252,20 @@

    Navigation

    -

    apr-cc-pwcv_5pd_z-ri

    +

    mar-cc-pcv5z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -33877,20 +34327,20 @@

    Navigation

    -

    mar-cc-pwcv5z

    +

    mar-cc-pwcv_5pd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -33952,20 +34402,20 @@

    Navigation

    -

    mar-cc-pv5z-jkfit

    +

    mar-cc-pcv_5pd_z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -33984,12 +34434,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -34027,7 +34477,7 @@

    Navigation

    -

    mar-cc-pv5z

    +

    mar-cc-pv_5pd_z

    5D/7F

    H

    He

    @@ -34102,7 +34552,7 @@

    Navigation

    -

    mar-cc-pwcv5z-ri

    +

    mar-cc-pv_5pd_z-ri

    5D/7F

    H

    He

    @@ -34177,20 +34627,20 @@

    Navigation

    -

    mar-cc-pcv5z

    +

    mar-cc-pv_5pd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -34209,12 +34659,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -34252,20 +34702,20 @@

    Navigation

    -

    mar-cc-pv5z-ri

    +

    mar-cc-pwcv_5pd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -34327,26 +34777,26 @@

    Navigation

    -

    mar-cc-pwcv_5pd_z-ri

    -

    5D/7F

    -

    H

    -

    He

    + + + + + + + + + + + + + + + + -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -34402,20 +34852,24 @@

    Navigation

    -

    mar-cc-pcv_5pd_z

    +

    Dunning 6-zeta

    + + + +

    cc-pv6z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -34477,20 +34931,20 @@

    Navigation

    -

    mar-cc-pwcv_5pd_z

    +

    cc-pcv6z

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -34552,12 +35006,12 @@

    Navigation

    -

    mar-cc-pv_5pd_z-jkfit

    +

    cc-pv6z

    5D/7F

    H

    +

    He

    - - +

    Be

    B

    C

    N

    @@ -34584,12 +35038,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -34627,7 +35081,7 @@

    Navigation

    -

    mar-cc-pv_5pd_z-ri

    +

    cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -34702,20 +35156,20 @@

    Navigation

    -

    mar-cc-pv_5pd_z

    +

    cc-pcv_6pd_z

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -34734,23 +35188,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    - - - - - - - - - - - @@ -34776,8 +35213,6 @@

    Navigation

    - - @@ -34795,9 +35230,27 @@

    Navigation

    + +

    cc-pv_6pd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -34851,12 +35304,9 @@

    Navigation

    - -

    Dunning 6-zeta

    - -

    cc-pcv6z

    +

    aug-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -34931,12 +35381,12 @@

    Navigation

    -

    cc-pv6z

    +

    aug-cc-pv6z

    5D/7F

    H

    He

    -

    Be

    +

    B

    C

    N

    @@ -35006,7 +35456,7 @@

    Navigation

    -

    cc-pv6z-ri

    +

    aug-cc-pcv6z

    5D/7F

    H

    He

    @@ -35081,7 +35531,7 @@

    Navigation

    -

    cc-pv_6pd_z-ri

    +

    aug-cc-pcv_6pd_z

    5D/7F

    H

    He

    @@ -35156,12 +35606,12 @@

    Navigation

    -

    cc-pv_6pd_z

    +

    aug-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    -

    Be

    +

    B

    C

    N

    @@ -35231,7 +35681,7 @@

    Navigation

    -

    cc-pcv_6pd_z

    +

    aug-cc-pv_6pd_z

    5D/7F

    H

    He

    @@ -35306,26 +35756,26 @@

    Navigation

    -

    aug-cc-pv6z

    +

    d-aug-cc-pv6z

    5D/7F

    H

    -

    He

    +

    B

    C

    N

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + + + @@ -35381,26 +35831,26 @@

    Navigation

    -

    aug-cc-pcv6z

    +

    d-aug-cc-pcv6z

    5D/7F

    H

    -

    He

    +

    B

    C

    N

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + + + @@ -35456,7 +35906,7 @@

    Navigation

    -

    aug-cc-pv6z-ri

    +

    heavy-aug-cc-pv6z

    5D/7F

    H

    He

    @@ -35531,7 +35981,7 @@

    Navigation

    -

    aug-cc-pv_6pd_z-ri

    +

    heavy-aug-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -35606,7 +36056,7 @@

    Navigation

    -

    aug-cc-pv_6pd_z

    +

    heavy-aug-cc-pcv6z

    5D/7F

    H

    He

    @@ -35681,7 +36131,7 @@

    Navigation

    -

    aug-cc-pcv_6pd_z

    +

    heavy-aug-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -35756,26 +36206,26 @@

    Navigation

    -

    d-aug-cc-pv6z

    +

    heavy-aug-cc-pv_6pd_z

    5D/7F

    H

    - +

    He

    B

    C

    N

    O

    +

    F

    +

    Ne

    - - - - - - - - +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -35831,26 +36281,26 @@

    Navigation

    -

    d-aug-cc-pcv6z

    +

    heavy-aug-cc-pcv_6pd_z

    5D/7F

    H

    - +

    He

    B

    C

    N

    O

    +

    F

    +

    Ne

    - - - - - - - - +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -35906,7 +36356,7 @@

    Navigation

    -

    heavy-aug-cc-pcv6z

    +

    jun-cc-pcv6z

    5D/7F

    H

    He

    @@ -35981,7 +36431,7 @@

    Navigation

    -

    heavy-aug-cc-pv6z

    +

    jun-cc-pv6z

    5D/7F

    H

    He

    @@ -36056,7 +36506,7 @@

    Navigation

    -

    heavy-aug-cc-pv6z-ri

    +

    jun-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -36131,7 +36581,7 @@

    Navigation

    -

    heavy-aug-cc-pv_6pd_z-ri

    +

    jun-cc-pcv_6pd_z

    5D/7F

    H

    He

    @@ -36206,7 +36656,7 @@

    Navigation

    -

    heavy-aug-cc-pv_6pd_z

    +

    jun-cc-pv_6pd_z

    5D/7F

    H

    He

    @@ -36281,7 +36731,7 @@

    Navigation

    -

    heavy-aug-cc-pcv_6pd_z

    +

    jun-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -36356,7 +36806,7 @@

    Navigation

    -

    jun-cc-pv6z-ri

    +

    may-cc-pcv6z

    5D/7F

    H

    He

    @@ -36431,7 +36881,7 @@

    Navigation

    -

    jun-cc-pv6z

    +

    may-cc-pv6z

    5D/7F

    H

    He

    @@ -36506,7 +36956,7 @@

    Navigation

    -

    jun-cc-pcv6z

    +

    may-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -36581,7 +37031,7 @@

    Navigation

    -

    jun-cc-pv_6pd_z-ri

    +

    may-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -36656,7 +37106,7 @@

    Navigation

    -

    jun-cc-pcv_6pd_z

    +

    may-cc-pv_6pd_z

    5D/7F

    H

    He

    @@ -36731,7 +37181,7 @@

    Navigation

    -

    jun-cc-pv_6pd_z

    +

    may-cc-pcv_6pd_z

    5D/7F

    H

    He

    @@ -36806,7 +37256,7 @@

    Navigation

    -

    may-cc-pv6z

    +

    apr-cc-pcv6z

    5D/7F

    H

    He

    @@ -36881,7 +37331,7 @@

    Navigation

    -

    may-cc-pcv6z

    +

    apr-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -36956,7 +37406,7 @@

    Navigation

    -

    may-cc-pv6z-ri

    +

    apr-cc-pv6z

    5D/7F

    H

    He

    @@ -37031,7 +37481,7 @@

    Navigation

    -

    may-cc-pv_6pd_z

    +

    apr-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -37106,7 +37556,7 @@

    Navigation

    -

    may-cc-pcv_6pd_z

    +

    apr-cc-pcv_6pd_z

    5D/7F

    H

    He

    @@ -37181,7 +37631,7 @@

    Navigation

    -

    may-cc-pv_6pd_z-ri

    +

    apr-cc-pv_6pd_z

    5D/7F

    H

    He

    @@ -37256,7 +37706,7 @@

    Navigation

    -

    apr-cc-pcv6z

    +

    mar-cc-pcv6z

    5D/7F

    H

    He

    @@ -37331,7 +37781,7 @@

    Navigation

    -

    apr-cc-pv6z

    +

    mar-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -37406,7 +37856,7 @@

    Navigation

    -

    apr-cc-pv6z-ri

    +

    mar-cc-pv6z

    5D/7F

    H

    He

    @@ -37481,7 +37931,7 @@

    Navigation

    -

    apr-cc-pv_6pd_z-ri

    +

    mar-cc-pv_6pd_z

    5D/7F

    H

    He

    @@ -37556,7 +38006,7 @@

    Navigation

    -

    apr-cc-pv_6pd_z

    +

    mar-cc-pcv_6pd_z

    5D/7F

    H

    He

    @@ -37631,7 +38081,7 @@

    Navigation

    -

    apr-cc-pcv_6pd_z

    +

    mar-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -37706,7 +38156,7 @@

    Navigation

    -

    mar-cc-pv6z

    +

    feb-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -37781,7 +38231,7 @@

    Navigation

    -

    mar-cc-pv6z-ri

    +

    feb-cc-pv6z

    5D/7F

    H

    He

    @@ -37856,7 +38306,7 @@

    Navigation

    -

    mar-cc-pcv6z

    +

    feb-cc-pcv6z

    5D/7F

    H

    He

    @@ -37931,7 +38381,7 @@

    Navigation

    -

    mar-cc-pv_6pd_z

    +

    feb-cc-pv_6pd_z

    5D/7F

    H

    He

    @@ -38006,7 +38456,7 @@

    Navigation

    -

    mar-cc-pcv_6pd_z

    +

    feb-cc-pcv_6pd_z

    5D/7F

    H

    He

    @@ -38081,7 +38531,7 @@

    Navigation

    -

    mar-cc-pv_6pd_z-ri

    +

    feb-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -38156,26 +38606,26 @@

    Navigation

    -

    feb-cc-pcv6z

    -

    5D/7F

    -

    H

    -

    He

    + + + + + + + + + + + + + + + + -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -38231,26 +38681,105 @@

    Navigation

    -

    feb-cc-pv6z-ri

    +

    Others

    + + + +

    sap_grasp_small

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    S

    Cl

    Ar

    +

    K

    +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    +

    Rb

    +

    Sr

    +

    Y

    +

    Zr

    +

    Nb

    +

    Mo

    +

    Tc

    +

    Ru

    +

    Rh

    +

    Pd

    +

    Ag

    +

    Cd

    +

    In

    +

    Sn

    +

    Sb

    +

    Te

    +

    I

    +

    Xe

    +

    Cs

    +

    Ba

    +

    La

    +

    Hf

    +

    Ta

    +

    W

    +

    Re

    +

    Os

    +

    Ir

    +

    Pt

    +

    Au

    +

    Hg

    +

    Tl

    +

    Pb

    +

    Bi

    +

    Po

    +

    At

    +

    Rn

    + +

    sadlej-lpol-fs

    +

    5D/7F

    +

    H

    + + + + +

    C

    +

    N

    +

    O

    +

    F

    + + + + + + + + + @@ -38306,26 +38835,62 @@

    Navigation

    -

    feb-cc-pv6z

    +

    dgauss-dzvp-autoaux

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    S

    Cl

    Ar

    +

    K

    +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    +

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    Navigation

     diff --git a/sphinxman/master/autodoc_testsuite_brianqc.html b/sphinxman/master/autodoc_testsuite_brianqc.html index c576040718d..94ecdf0d0b8 100644 --- a/sphinxman/master/autodoc_testsuite_brianqc.html +++ b/sphinxman/master/autodoc_testsuite_brianqc.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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    Navigation

    -

    brianqc/single-point-dft

    -

    Water with sto-3g, b3lyp with sg1 grid

    +

    brianqc/pentacene

    +

    Pentacene with cc-pvdz, b3lyp with eml(50,110) grid

    + +

    brianqc/geometry-optimization-hf-uhf

    +

    Geometry optimization for hydroxyl with sto-3g

    -

    brianqc/frequency-hf

    +

    brianqc/frequency-hf

    Water with sto-3g frequencies

    -

    brianqc/frequency-hf-uhf

    -

    Hydroxyl with sto-3g frequencies

    +

    brianqc/single-point-dft-uhf

    +

    Hydroxyl with sto-3g, b3lyp with sg1 grid

    -

    brianqc/geometry-optimization-dft

    -

    Geometry optimization for ethane with sto-3g, b3lyp with sg1 grid

    +

    brianqc/single-point-hf-rohf

    +

    Hydroxyl with sto-3g

    -

    brianqc/single-point-dft-nlc

    -

    Water with sto-3g, lc-vv10 with sg1 grid the vv10 b and c parameters are manually set to also check dft parameter passing through the BrianQC API

    +

    brianqc/single-point-hf

    +

    Water with sto-3g

    + +

    brianqc/single-point-dft-lrc

    +

    Water with sto-3g, wb97x long-range corrected functional with sg1 grid the omega of the functional is manually set to also check dft parameter passing through the BrianQC API

    brianqc/geometry-optimization-hf

    Geometry optimization for ethane with sto-3g

    -

    brianqc/geometry-optimization-hf-uhf

    -

    Geometry optimization for hydroxyl with sto-3g

    +

    brianqc/geometry-optimization-dft-lrc

    +

    Geometry optimization for ethane with sto-3g, wb97x long-range corrected functional with sg1 grid

    -

    brianqc/single-point-hf

    -

    Water with sto-3g

    +

    brianqc/frequency-hf-uhf

    +

    Hydroxyl with sto-3g frequencies

    -

    brianqc/linear-dependence

    -

    Water with modified sto-3g to test linearly-dependent basis

    +

    brianqc/geometry-optimization-dft

    +

    Geometry optimization for ethane with sto-3g, b3lyp with sg1 grid

    brianqc/single-point-hf-uhf

    Hydroxyl with sto-3g

    -

    brianqc/pentacene

    -

    Pentacene with cc-pvdz, b3lyp with eml(50,110) grid

    - -

    brianqc/geometry-optimization-dft-lrc

    -

    Geometry optimization for ethane with sto-3g, wb97x long-range corrected functional with sg1 grid

    - -

    brianqc/single-point-dft-uhf

    -

    Hydroxyl with sto-3g, b3lyp with sg1 grid

    +

    brianqc/linear-dependence

    +

    Water with modified sto-3g to test linearly-dependent basis

    -

    brianqc/single-point-dft-lrc

    -

    Water with sto-3g, wb97x long-range corrected functional with sg1 grid the omega of the functional is manually set to also check dft parameter passing through the BrianQC API

    +

    brianqc/single-point-dft-nlc

    +

    Water with sto-3g, lc-vv10 with sg1 grid the vv10 b and c parameters are manually set to also check dft parameter passing through the BrianQC API

    -

    brianqc/single-point-hf-rohf

    -

    Hydroxyl with sto-3g

    +

    brianqc/single-point-dft

    +

    Water with sto-3g, b3lyp with sg1 grid

    brianqc/high-angular-momentum

    Water with cc-pvqz

    @@ -250,7 +250,7 @@

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  • PSI4 @@ -265,7 +265,7 @@

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     diff --git a/sphinxman/master/autodoc_testsuite_cfour.html b/sphinxman/master/autodoc_testsuite_cfour.html index 6b0f22467f2..3da905c815c 100644 --- a/sphinxman/master/autodoc_testsuite_cfour.html +++ b/sphinxman/master/autodoc_testsuite_cfour.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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  • PSI4 @@ -130,182 +130,182 @@

    Navigation

    -

    cfour/mints5-grad

    -

    geometry after three optimization cycles for a variety of input formats, references from psi4

    - -

    cfour/sp-rhf-ccsd_t_-ao

    -

    single-point CCSD(T)/qz2p on water with aobasis

    - -

    cfour/dfmp2-1

    -

    MP2/cc-PVDZ computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.

    - -

    cfour/sp-rohf-mp4-sc

    -

    single-point MP4/qz2p on NH2

    +

    cfour/sp-rhf-ccsd_t_-fc

    +

    single-point CCSD(T)/qz2p on water with ecc, aobasis, and frozen-core

    -

    cfour/sp-rhf-ccsd_t_-ao-ecc

    -

    single-point CCSD(T)/qc2p on water with ecc, aobasis

    +

    cfour/sp-rohf-ccsd_t_-ao

    +

    single-point CCSD(T)/qz2p on NH2 with aobasis

    -

    cfour/puream

    -

    Basis set spherical/Cartesian behavior in cfour

    +

    cfour/kw-1

    +

    testing best practices options, part i

    -

    cfour/psi-a24-grad

    -

    geometry after three optimization cycles on A24 database, cfour matches psi4

    +

    cfour/sp-rhf-mp2

    +

    single-point MP2/qz2p on water

    -

    cfour/kw-2

    -

    testing best practices options, part ii

    +

    cfour/sp-rohf-ccsd_t_-fc

    +

    single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, frozen-core

    -

    cfour/pywrap-db1

    -

    Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods.

    +

    cfour/sp-uhf-ccsd

    +

    single-point CCSD/qz2p on NH2

    -

    cfour/sp-uhf-mp2

    +

    cfour/sp-uhf-mp2

    single-point MP2/qz2p on NH2

    -

    cfour/opt-rhf-ccsd_t_

    -

    optimization CCSD(T)/dzp on water

    - -

    cfour/sp-uhf-ccsd_t_-ecc

    -

    single-point CCSD(T)/qz2p on NH2 with ecc

    +

    cfour/sp-rhf-ccsd_t_-ao

    +

    single-point CCSD(T)/qz2p on water with aobasis

    -

    cfour/psi-rhf-mp3

    -

    MP3 energy components. Checks that computed identically between cfour and psi4

    +

    cfour/psi-a24-grad

    +

    geometry after three optimization cycles on A24 database, cfour matches psi4

    -

    cfour/sp-rhf-cc3

    -

    single-point CC3/qz2p on water

    +

    cfour/sp-uhf-ccsd_t_-ao-ecc

    +

    single-point CCSD(T)/qz2p on NH2 with ecc, aobasis

    cfour/sp-rhf-ccsd_t_-ecc

    single-point CCSD(T)/qz2p on water with ecc module

    +

    cfour/opt-rhf-scf

    +

    optimization HF/svp on water

    + +

    cfour/psi-ghost-grad

    +

    MP2 optimization of dimers with one momomer ghosted. Gradients after three opt cycles are compared with those from psi4.

    +

    cfour/scf4

    RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is apecified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates.

    -

    cfour/mints5

    -

    geometries from a variety of input formats. references from psi4, testing whether geometry strings read identically for psi4/cfour

    +

    cfour/kw-4

    +

    Basis set spherical/Cartesian with basis and puream

    -

    cfour/psi-uhf-scsmp2

    -

    UHF MP2 energy components. Checks that computed identically between cfour and psi4

    +

    cfour/sp-rohf-ccsd_t_-ao-ecc

    +

    single-point CCSD(T)/qz2p on NH2 with ecc, aobasis

    -

    cfour/sp-rohf-ccsd_t_-ao

    -

    single-point CCSD(T)/qz2p on NH2 with aobasis

    +

    cfour/kw-3

    +

    Basis set spherical/Cartesian with cfour_basis and cfour_spherical

    -

    cfour/sp-rohf-ccsd_t_

    -

    single-point CCSD(T)/qz2p on NH2

    +

    cfour/opt-rhf-ccsd_t_-ecc

    +

    optimization CCSD(T)/dzp on water with ecc, aobasis

    -

    cfour/sp-uhf-ccsd

    +

    cfour/sp-rohf-ccsd

    single-point CCSD/qz2p on NH2

    -

    cfour/kw-3

    -

    Basis set spherical/Cartesian with cfour_basis and cfour_spherical

    +

    cfour/psi-rohf-scsmp2

    +

    ROHF MP2 energy components. Checks that computed identically between cfour and psi4

    + +

    cfour/pywrap-cbs1

    +

    Various basis set extrapolation tests only in Cfour instead of Psi4

    + +

    cfour/psi-mp4

    +

    MP4 energy components. Checks that computed identically between cfour and psi4

    cfour/sp-uhf-ccsdt

    single-point CCSDT/qz2p on NH2

    -

    cfour/opt-rhf-ccsd_t_-ecc

    -

    optimization CCSD(T)/dzp on water with ecc, aobasis

    - -

    cfour/opt-rhf-mp2

    +

    cfour/opt-rhf-mp2

    optimization MP2/cc-pvtz on water

    -

    cfour/sp-uhf-ccsd_t_

    -

    single-point CCSD(T)/qz2p

    - -

    cfour/sp-rohf-ccsd

    -

    single-point CCSD/qz2p on NH2

    +

    cfour/psi-uhf-mp3

    +

    UHF MP3 energy components. Checks that converted identically between cfour and psi4

    -

    cfour/sp-rhf-ccsd_t_

    -

    single-point CCSD(T)/qz2p on water

    +

    cfour/sp-rohf-ccsdt

    +

    single-point CCSDT/qz2p on NH2

    -

    cfour/sp-rhf-ccsd_t_-fc

    -

    single-point CCSD(T)/qz2p on water with ecc, aobasis, and frozen-core

    +

    cfour/kw-7

    +

    Translating psi4 options to cfour, part i

    -

    cfour/sp-rohf-ccsd-ao

    -

    single-point CCSD/qz2p on NH2 with aobasis

    +

    cfour/kw-2

    +

    testing best practices options, part ii

    -

    cfour/kw-8

    -

    Translating psi4 options to cfour, part ii

    +

    cfour/sp-rhf-ccsd_t_-ao-ecc

    +

    single-point CCSD(T)/qc2p on water with ecc, aobasis

    cfour/sp-uhf-scf

    single-point HF/qz2p on NH2

    -

    cfour/kw-4

    -

    Basis set spherical/Cartesian with basis and puream

    +

    cfour/sp-rohf-mp2-sc

    +

    single-point MP2/qz2p on NH2

    -

    cfour/psi-rohf-scsmp2

    -

    ROHF MP2 energy components. Checks that computed identically between cfour and psi4

    +

    cfour/sp-rhf-cc3

    +

    single-point CC3/qz2p on water

    -

    cfour/psi-rhf-scsmp2

    -

    MP2 energy components. Checks that computed identically between cfour and psi4

    +

    cfour/sp-rhf-ccsd-ao

    +

    single-point CCSD/qz2p on water with aobasis

    -

    cfour/sp-rohf-ccsdt

    -

    single-point CCSDT/qz2p on NH2

    +

    cfour/sp-rohf-ccsd_t_

    +

    single-point CCSD(T)/qz2p on NH2

    -

    cfour/sp-uhf-ccsd_t_-ao

    -

    single-point CCSD(T)/qz2p on NH2 with aobasis

    +

    cfour/mints5

    +

    geometries from a variety of input formats. references from psi4, testing whether geometry strings read identically for psi4/cfour

    -

    cfour/psi-uhf-mp3

    -

    UHF MP3 energy components. Checks that converted identically between cfour and psi4

    +

    cfour/pywrap-db1

    +

    Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods.

    -

    cfour/kw-6

    -

    Basis set spherical/Cartesian with cfour_basis and puream

    +

    cfour/mp2-1

    +

    All-electron MP2 6-31G** geometry optimization of water

    -

    cfour/opt-rhf-scf

    -

    optimization HF/svp on water

    +

    cfour/mints5-grad

    +

    geometry after three optimization cycles for a variety of input formats, references from psi4

    -

    cfour/sp-rohf-ccsd_t_-ao-ecc

    -

    single-point CCSD(T)/qz2p on NH2 with ecc, aobasis

    +

    cfour/kw-5

    +

    Basis set spherical/Cartesian with basis and cfour_spherical

    -

    cfour/pywrap-basis

    -

    SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type.

    +

    cfour/sp-uhf-ccsd_t_

    +

    single-point CCSD(T)/qz2p

    + +

    cfour/kw-6

    +

    Basis set spherical/Cartesian with cfour_basis and puream

    + +

    cfour/sp-rohf-mp4-sc

    +

    single-point MP4/qz2p on NH2

    cfour/sp-rhf-ccsdt

    single-point CCSDT/qz2p on water

    -

    cfour/mp2-1

    -

    All-electron MP2 6-31G** geometry optimization of water

    +

    cfour/pywrap-basis

    +

    SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type.

    -

    cfour/kw-1

    -

    testing best practices options, part i

    +

    cfour/sp-uhf-ccsd_t_-ao

    +

    single-point CCSD(T)/qz2p on NH2 with aobasis

    -

    cfour/sp-rhf-ccsd

    -

    single point CCSD/qz2p on water

    +

    cfour/sp-rohf-ccsd-ao

    +

    single-point CCSD/qz2p on NH2 with aobasis

    -

    cfour/sp-rhf-ccsd-ao

    -

    single-point CCSD/qz2p on water with aobasis

    +

    cfour/psi-uhf-scsmp2

    +

    UHF MP2 energy components. Checks that computed identically between cfour and psi4

    -

    cfour/kw-7

    -

    Translating psi4 options to cfour, part i

    +

    cfour/dfmp2-1

    +

    MP2/cc-PVDZ computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.

    -

    cfour/sp-rohf-scf

    -

    single-point HF/qz2p on NH2

    +

    cfour/psi-rhf-mp3

    +

    MP3 energy components. Checks that computed identically between cfour and psi4

    -

    cfour/sp-rohf-mp2-sc

    -

    single-point MP2/qz2p on NH2

    +

    cfour/sp-uhf-cc3

    +

    single-point CC3/qz2p on NH2

    -

    cfour/pywrap-cbs1

    -

    Various basis set extrapolation tests only in Cfour instead of Psi4

    +

    cfour/opt-rhf-ccsd_t_

    +

    optimization CCSD(T)/dzp on water

    -

    cfour/psi-mp4

    -

    MP4 energy components. Checks that computed identically between cfour and psi4

    +

    cfour/sp-rhf-ccsd_t_

    +

    single-point CCSD(T)/qz2p on water

    -

    cfour/sp-rhf-mp2

    -

    single-point MP2/qz2p on water

    +

    cfour/psi-rhf-scsmp2

    +

    MP2 energy components. Checks that computed identically between cfour and psi4

    -

    cfour/sp-rohf-ccsd_t_-fc

    -

    single-point CCSD(T)/qz2p on NH2 with ecc, aobasis, frozen-core

    +

    cfour/sp-rhf-ccsd

    +

    single point CCSD/qz2p on water

    -

    cfour/sp-uhf-cc3

    -

    single-point CC3/qz2p on NH2

    +

    cfour/sp-rohf-scf

    +

    single-point HF/qz2p on NH2

    -

    cfour/kw-5

    -

    Basis set spherical/Cartesian with basis and cfour_spherical

    +

    cfour/sp-rhf-scf

    +

    single-point HF/qz2p on water

    -

    cfour/sp-uhf-ccsd_t_-ao-ecc

    -

    single-point CCSD(T)/qz2p on NH2 with ecc, aobasis

    +

    cfour/kw-8

    +

    Translating psi4 options to cfour, part ii

    -

    cfour/psi-ghost-grad

    -

    MP2 optimization of dimers with one momomer ghosted. Gradients after three opt cycles are compared with those from psi4.

    +

    cfour/sp-uhf-ccsd_t_-ecc

    +

    single-point CCSD(T)/qz2p on NH2 with ecc

    -

    cfour/sp-rhf-scf

    -

    single-point HF/qz2p on water

    +

    cfour/puream

    +

    Basis set spherical/Cartesian behavior in cfour

    @@ -376,7 +376,7 @@

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  • PSI4 @@ -391,7 +391,7 @@

    Navigation

     diff --git a/sphinxman/master/autodoc_testsuite_chemps2.html b/sphinxman/master/autodoc_testsuite_chemps2.html index 717408dd813..c3abf34f390 100644 --- a/sphinxman/master/autodoc_testsuite_chemps2.html +++ b/sphinxman/master/autodoc_testsuite_chemps2.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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  • PSI4 @@ -130,21 +130,21 @@

    Navigation

    -

    chemps2/caspt2-n2

    -

    dmrg-caspt2 on nitrogen

    - -

    chemps2/caspt2-small

    +

    chemps2/caspt2-small

    dmrg-caspt2 on nitrogen

    -

    chemps2/ci-h2o

    +

    chemps2/ci-h2o

    dmrg-ci on water

    -

    chemps2/scf-n2

    +

    chemps2/natural-orbital

    dmrg-scf on N2

    -

    chemps2/natural-orbital

    +

    chemps2/scf-n2

    dmrg-scf on N2

    +

    chemps2/caspt2-n2

    +

    dmrg-caspt2 on nitrogen

    +
    • @@ -214,7 +214,7 @@

    Navigation

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  • PSI4 @@ -229,7 +229,7 @@

    Navigation

     diff --git a/sphinxman/master/autodoc_testsuite_cookbook.html b/sphinxman/master/autodoc_testsuite_cookbook.html index 96e61d7b1ef..87d3a526b1b 100644 --- a/sphinxman/master/autodoc_testsuite_cookbook.html +++ b/sphinxman/master/autodoc_testsuite_cookbook.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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  • PSI4 @@ -130,15 +130,15 @@

    Navigation

    -

    cookbook/manual-fd-hess-grad

    +

    cookbook/manual-fd-hess-energy

    SCF STO-3G finite-difference tests

    -

    cookbook/rohf-orb-rot

    -

    Test if DGAS’s orbital rotation code matches expected values. The first two calculations compute the X (symm A’’) and A (symm A’) states of HO2 in Cs by restricting the occupations of the two states. The second two calculations compute the X and A states of HO2 in C1. Computation of the A state requires a rotation of the HOMO and SOMO by 90 degrees (i.e., by swapping these two orbitals). The orb_rotate() function accomplishes this.

    - -

    cookbook/manual-fd-hess-energy

    +

    cookbook/manual-fd-hess-grad

    SCF STO-3G finite-difference tests

    +

    cookbook/rohf-orb-rot

    +

    Test if DGAS’s orbital rotation code matches expected values. The first two calculations compute the X (symm A’’) and A (symm A’) states of HO2 in Cs by restricting the occupations of the two states. The second two calculations compute the X and A states of HO2 in C1. Computation of the A state requires a rotation of the HOMO and SOMO by 90 degrees (i.e., by swapping these two orbitals). The orb_rotate() function accomplishes this.

    +
    • @@ -208,7 +208,7 @@

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  • PSI4 @@ -223,7 +223,7 @@

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     diff --git a/sphinxman/master/autodoc_testsuite_corepsi4.html b/sphinxman/master/autodoc_testsuite_corepsi4.html index b84c0e04ef8..a645738b8d4 100644 --- a/sphinxman/master/autodoc_testsuite_corepsi4.html +++ b/sphinxman/master/autodoc_testsuite_corepsi4.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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  • PSI4 @@ -128,1493 +128,1493 @@

    Navigation

    -

    dft-custom-hybrid

    -

    DFT (hybrids) test of implementations in: hybrid_superfuncs.py

    - -

    mp3-grad1

    -

    MP3 cc-pVDZ gradient for the H2O molecule.

    - -

    sapt9

    -

    usapt example with empty beta

    +

    mints-benchmark

    +

    run some BLAS benchmarks

    -

    olccd3

    -

    OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical

    +

    tdscf-7

    +

    TD-HF test variable access

    -

    cc16

    -

    ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) )

    +

    cc36

    +

    CC2(RHF)/cc-pVDZ energy of H2O.

    dft-grac

    Gradient regularized asymptotic correction (GRAC) test.

    -

    remp-energy2

    -

    integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation

    +

    dfomp2p5-grad2

    +

    DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation.

    -

    sapt-exch-disp-inf

    -

    SAPT0 with S^inf exch-disp20

    +

    dfmp2-grad2

    +

    DF-MP2 cc-pVDZ gradient for the NO molecule.

    -

    cc8

    -

    UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

    +

    scf-cholesky-basis

    +

    incremental Cholesky filtered SCF

    -

    cc45

    -

    RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.

    +

    dft-grad-meta

    +

    meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii

    -

    pywrap-align

    -

    apply linear fragmentation algorithm to a water cluster

    +

    fsapt-terms

    +

    F-SAPT0/jun-cc-pvdz procedure for methane dimer

    -

    sapt-dft-lrc

    -

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    +

    sapt-compare

    +

    SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes.

    -

    dct3

    -

    DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk.

    +

    pywrap-molecule

    +

    Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically

    -

    cisd-h2o-clpse

    -

    6-31G** H2O Test CISD Energy Point with subspace collapse

    +

    x2c2

    +

    Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour

    -

    dfccsd-t-grad2

    -

    DF-CCSD(T) cc-pVDZ gradient for the NH molecule.

    +

    scf-coverage

    +

    Lithium test for coverage

    -

    cc40

    -

    RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm)

    +

    dfccsdl1

    +

    DF-CCSDL cc-pVDZ energy for the H2O molecule.

    -

    dfmp2-ecp

    -

    Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen.

    +

    lccd-grad1

    +

    LCCD cc-pVDZ gradient for the H2O molecule.

    -

    extern3

    -

    External potential calculation with one Ghost atom and one point charge at the same position.

    +

    cdomp2-1

    +

    OMP2 cc-pVDZ energy for the H2O molecule.

    -

    scf-bz2

    -

    Benzene Dimer Out-of-Core HF/cc-pVDZ

    +

    omp3-grad2

    +

    OMP3 cc-pVDZ gradient for the NO radical

    -

    tdscf-3

    -

    td-wb97x excitation energies of singlet states of h2o, wfn passing

    +

    density-screen-1

    +

    RHF Density Matrix based-Integral Screening Test for water

    -

    pywrap-alias

    -

    Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working

    +

    scf2

    +

    RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.

    -

    nbody-freq

    -

    Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    +

    cbs-xtpl-alpha

    +

    Extrapolated water energies

    -

    fsapt-ext-abc

    -

    FSAPT with external charge on trimer

    +

    opt2

    +

    SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry, then in Cs symmetry from a starting point with a non-linear central bond angle.

    -

    props1

    -

    RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.

    +

    dfmp2-3

    +

    DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry

    -

    mp2-property

    -

    MP2 cc-pvDZ properties for Nitrogen oxide

    +

    nbody-he-cluster

    +

    MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here

    -

    scf-freq1

    -

    Analytic vs. finite difference DF-SCF frequency test for water.

    +

    dft-reference

    +

    MP2 with a PBE0 reference computation

    -

    opt14

    -

    6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule.

    +

    props4

    +

    Electrostatic potential and electric field evaluated on a grid around water.

    -

    psithon2

    -

    Accesses basis sets, databases, plugins, and executables in non-install locations

    +

    dfomp2-4

    +

    OMP2 cc-pVDZ energy for the NO molecule.

    -

    fci-dipole

    -

    6-31G H2O Test FCI Energy Point

    +

    psimrcc-fd-freq2

    +

    Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.

    -

    mints8

    -

    Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set

    +

    ddd-deriv

    +

    Sample HF/cc-pVDZ H2O computation all derivatives

    -

    sapt0-d

    -

    Tests SAPT0-D corrections, with a variety of damping functions/parameters

    +

    freq-isotope2

    +

    Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs

    -

    sapt6

    -

    checks that all SAPT physical components (elst, exch, indc, disp) and total IE are being computed correctly for SAPT2+3(CCD)dMP2/aug-cc-pvdz and all lesser methods thereof.

    +

    cc26

    +

    Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD

    -

    omp2-3

    -

    OMP2 cc-pVDZ energy for the NO radical

    +

    dfomp2p5-grad1

    +

    DF-OMP2.5 cc-pVDZ gradients for the H2O molecule.

    -

    dfmp2-1

    -

    Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.

    +

    extern1

    +

    External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces.

    -

    mp2-grad2

    -

    MP2 cc-pVDZ gradient for the NO radical

    +

    castup3

    +

    SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup2) that output file doesn’t depend on options (scf_type) being set global or local. This input uses local.

    -

    mbis-6

    -

    MBIS calculation on H2O

    +

    dfmp2-grad5

    +

    Tests DF-MP2 gradient in the presence of a dipole field

    -

    dfccsd-grad2

    -

    DF-CCSD cc-pVDZ gradient for the NH molecule.

    +

    dfomp3-2

    +

    DF-OMP3 cc-pVDZ energy for the H2O+ cation

    -

    nbody-cp-gradient

    -

    Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    +

    ci-property

    +

    CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)

    -

    dct6

    -

    DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested.

    +

    cc14

    +

    ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

    -

    dft-grad2

    -

    DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii

    +

    sapt8

    +

    SAPT0(ROHF) open-shell computation of CN - Ne interaction energy First with jun-cc-pVDZ and density fitted integrals with ROHF Then with cc-pVDZ and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with ROHF.

    -

    fd-freq-energy

    -

    SCF STO-3G finite-difference frequencies from energies for H2O

    +

    sapt10

    +

    usapt example with empty beta due to frozen core

    -

    dct-grad3

    -

    Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set

    +

    olccd-grad1

    +

    OLCCD cc-pVDZ gradient for the H2O molecule.

    -

    dfmp2-freq1

    -

    DF-MP2 frequency by difference of energies for H2O

    +

    cisd-h2o+-2

    +

    6-31G** H2O+ Test CISD Energy Point

    -

    dct2

    -

    DC-06 calculation for the He dimer. This performs a two-step update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.

    +

    olccd2

    +

    OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical

    -

    castup2

    -

    SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global.

    +

    fsapt-allterms

    +

    This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for HSG-18-dimer from the HSG database.

    -

    dfccsdat1

    -

    DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.

    +

    cc10

    +

    ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical

    -

    dfep2-2

    -

    Compute three IP and 2 EA’s for the PH3 molecule

    +

    soscf-dft

    +

    Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices

    -

    cisd-sp

    -

    6-31G** H2O Test CISD Energy Point

    +

    sapt-dft-lrc

    +

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    -

    cc5

    -

    RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion

    +

    sapt-ecp

    +

    sapt0 of charged system in ECP basis set

    -

    scf-guess

    -

    Test initial SCF guesses on FH and FH+ in cc-pVTZ basis

    +

    pywrap-align-chiral

    +

    testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140

    -

    cc33

    -

    CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

    +

    cisd-sp

    +

    6-31G** H2O Test CISD Energy Point

    -

    mbis-5

    -

    MBIS calculation on ZnO

    +

    dft-b2plyp

    +

    Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional.

    -

    psimrcc-ccsd_t-3

    -

    Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

    +

    omp2p5-2

    +

    OMP2.5 cc-pVDZ energy for the H2O molecule.

    -

    cc55

    -

    EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep

    +

    ghosts

    +

    Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction.

    + +

    mp2-grad2

    +

    MP2 cc-pVDZ gradient for the NO radical

    -

    basis-ecp

    +

    basis-ecp

    check mixing ECP and non-ECP orbital/fitting basis sets in a session

    -

    cc13c

    -

    Tests RHF CCSD(T)gradients

    +

    cc2

    +

    6-31G** H2O CCSD optimization by energies, with Z-Matrix input

    -

    frac

    -

    Carbon/UHF Fractionally-Occupied SCF Test Case

    +

    cbs-xtpl-energy

    +

    Extrapolated water energies - density-fitted version

    -

    fd-freq-gradient-large

    -

    SCF DZ finite difference frequencies by gradients for C4NH4

    +

    fisapt-siao1

    +

    This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT.

    -

    fnocc3

    -

    Test FNO-QCISD(T) computation

    +

    cdremp-1

    +

    Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule.

    -

    cc3

    -

    cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients

    +

    props2

    +

    DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer.

    -

    sapt-dft1

    +

    frac-ip-fitting

    +

    Omega optimization for LRC functional wB97 on water

    + +

    sapt-exch-ind-inf

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    -

    numpy-array-interface

    -

    Numpy interface testing

    +

    dfomp2-2

    +

    OMP2 cc-pVDZ energy for the NO molecule.

    -

    fnocc5

    -

    Test FNO-DF-CCSD(T) energy

    +

    tu6-cp-ne2

    +

    Example potential energy surface scan and CP-correction for Ne2

    -

    dft-jk

    -

    DFT JK on-disk test

    +

    fd-freq-gradient

    +

    SCF STO-3G finite-differences frequencies from gradients for H2O

    -

    dfccd-grad1

    -

    DF-CCSD cc-pVDZ gradients for the H2O molecule.

    +

    fd-freq-energy-large

    +

    SCF DZ finite difference frequencies by energies for C4NH4

    -

    dct12

    -

    Spin-restricted DC-06 counterpart of dct1.

    +

    dft3

    +

    DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation, using all of the different integral algorithms. This tests both the ERI and ERF integrals.

    -

    omp3-5

    -

    SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.

    +

    opt6

    +

    Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.

    -

    dfmp2-grad4

    -

    DF-MP2 cc-pVDZ gradient for the NO molecule.

    +

    dct10

    +

    The multiple guesses for DCT amplitudes for ODC-12.

    -

    isapt-charged

    -

    This test case shows an example of running the I-SAPT0/aug-cc-pVDZ computation for a positively charged system, illustrating the cation-pi interaction. The SIAO1 link partitioning algorithm is used. The system is taken from http://dx.doi.org/10.1016/j.comptc.2014.02.008

    +

    fci-h2o-fzcv

    +

    6-31G H2O Test FCI Energy Point

    -

    dfcasscf-sp

    -

    CASSCF/6-31G** energy point

    +

    dfccsd1

    +

    DF-CCSD cc-pVDZ energy for the H2O molecule.

    -

    dfmp2-2

    -

    Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format.

    +

    soscf-large

    +

    Second-order SCF convergnece: Benzene

    -

    cc13d

    -

    Tests analytic CC2 gradients

    +

    fsapt1

    +

    This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database.

    -

    sapt11

    -

    sapt example with orbital freezing with alkali metal and dMP2

    +

    dfccsd-t-grad2

    +

    DF-CCSD(T) cc-pVDZ gradient for the NH molecule.

    -

    scf-occ

    -

    force occupations in scf

    +

    mbis-4

    +

    MBIS calculation on NaCl

    -

    dft-ghost

    -

    DFT Functional Test for Range-Seperated Hybrids and Ghost atoms

    +

    scf-level-shift-cuhf

    +

    SCF level shift on a CUHF computation

    -

    mints9

    -

    A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.

    +

    tdscf-5

    +

    td-camb3lyp with DiskDF and method/basis specification

    -

    cc35

    -

    CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

    +

    dfcasscf-sa-sp

    +

    Example of state-averaged CASSCF for the C2 molecule

    -

    ddd-deriv

    -

    Sample HF/cc-pVDZ H2O computation all derivatives

    +

    fci-coverage

    +

    6-31G H2O Test for coverage

    -

    freq-masses

    -

    check nonphysical masses possible

    +

    nbody-vmfc-gradient

    +

    Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    cbs-xtpl-func

    -

    optimization with method defined via cbs

    +

    mp2-grad1

    +

    MP2 cc-pVDZ gradient for the H2O molecule.

    -

    dct-grad1

    -

    Various DCT analytic gradients for the O2 molecule with 6-31G basis set

    +

    pywrap-all

    +

    Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients.

    -

    ddd-function-kwargs

    -

    check distributed driver is correctly passing function kwargs

    +

    psimrcc-fd-freq1

    +

    Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

    -

    olccd-grad2

    -

    OLCCD cc-pVDZ gradient for the NO radical

    +

    isapt-charged

    +

    This test case shows an example of running the I-SAPT0/aug-cc-pVDZ computation for a positively charged system, illustrating the cation-pi interaction. The SIAO1 link partitioning algorithm is used. The system is taken from http://dx.doi.org/10.1016/j.comptc.2014.02.008

    -

    cbs-parser

    -

    mtd/basis syntax examples

    - -

    stability1

    -

    UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry

    +

    scf1

    +

    RHF cc-pVQZ energy for the BH molecule, with Cartesian input.

    -

    fnocc2

    -

    Test G2 method for H2O

    +

    cc23

    +

    ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation)

    -

    cepa2

    -

    cc-pvdz H2O Test ACPF Energy/Properties

    +

    dfomp3-grad2

    +

    DF-OMP3 cc-pVDZ gradients for the H2O+ cation.

    -

    mp2p5-grad1

    -

    MP2.5 cc-pVDZ gradient for the H2O molecule.

    +

    scf-property

    +

    UFH and B3LYP cc-pVQZ properties for the CH2 molecule.

    -

    omp2-5

    -

    SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.

    +

    mp2-h

    +

    check that methods can act on single atom

    -

    psimrcc-ccsd_t-4

    -

    Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.

    +

    mints2-bse

    +

    Similar to mints2, but using the BSE to specify the basis sets

    -

    lccd-grad1

    -

    LCCD cc-pVDZ gradient for the H2O molecule.

    +

    dft-omega

    +

    Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii

    -

    cbs-delta-energy

    -

    Extrapolated energies with delta correction

    +

    scf-hess2

    +

    UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly

    -

    ao-casscf-sp

    -

    CASSCF/6-31G** energy point

    +

    scf-dipder

    +

    Test SCF dipole derivatives against old Psi3 reference values

    -

    dft-b3lyp

    -

    Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs

    +

    x2c3

    +

    Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour

    -

    isapt-siao1

    -

    This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used.

    +

    dct-grad4

    +

    Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set

    -

    cc8a

    -

    ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

    +

    scf7

    +

    Tests SCF gradient in the presence of a dipole field

    -

    omp2p5-grad1

    -

    OMP2.5 cc-pVDZ gradient for the H2O molecule.

    +

    dfomp2p5-1

    +

    DF-OMP2.5 cc-pVDZ energy for the H2O molecule.

    -

    cc-module

    -

    check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules

    +

    dct1

    +

    DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.

    -

    stability2

    +

    stability2

    ROHF stability analysis check for CN with cc-pVDZ. This test corresponds to the rohf-stab test from Psi3.

    -

    cc8b

    -

    ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

    +

    dft-grad2

    +

    DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN updated ref gradient due to new BraggSlater radii

    -

    dfomp3-1

    -

    DF-OMP3 cc-pVDZ energy for the H2O molecule.

    +

    mp3-grad2

    +

    MP3 cc-pVDZ gradient for the NO radical

    -

    dft-grad-meta

    -

    meta-GGA gradients of water and ssh molecules reference gradients updated due to new BraggSlater radii

    +

    fsapt-ext-abc2

    +

    FSAPT with external charge on dimer

    -

    rasci-ne

    -

    Ne atom RASCI/cc-pVQZ Example of split-virtual CISD[TQ] from Sherrill and Schaefer, J. Phys. Chem. XXX This uses a “primary” virtual space 3s3p (RAS 2), a “secondary” virtual space 3d4s4p4d4f (RAS 3), and a “tertiary” virtual space consisting of the remaining virtuals. First, an initial CISD computation is run to get the natural orbitals; this allows a meaningful partitioning of the virtual orbitals into groups of different importance. Next, the RASCI is run. The split-virtual CISD[TQ] takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3). If any electrons are present in the tertiary virtual subspace (RAS 4), then that excitation is only allowed if it is a single or double.

    +

    isapt2

    +

    This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details

    -

    nbody-multi-level-2

    -

    many-body different levels of theory on each body of helium tetramer

    +

    dct-grad3

    +

    Restricted DF-DCT ODC-12 gradient for ethylene with cc-pVDZ/cc-pVDZ-RI standard/auxiliary basis set

    -

    scf-guess-read3

    -

    Test if the the guess read in the same basis converges.

    +

    scf-bz2

    +

    Benzene Dimer Out-of-Core HF/cc-pVDZ

    -

    mcscf1

    -

    ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly.

    +

    rasci-c2-active

    +

    6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC

    -

    dfomp2-2

    -

    OMP2 cc-pVDZ energy for the NO molecule.

    +

    scf4

    +

    RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is specified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates.

    -

    cc12

    -

    Single point energies of multiple excited states with EOM-CCSD

    +

    fci-tdm

    +

    He2+ FCI/cc-pVDZ Transition Dipole Moment

    -

    tu2-ch2-energy

    -

    Sample UHF/6-31G** CH2 computation

    +

    fci-dipole

    +

    6-31G H2O Test FCI Energy Point

    -

    cisd-sp-2

    -

    6-31G** H2O Test CISD Energy Point

    +

    fsapt-d

    +

    Tests SAPT0-D corrections, with a variety of damping functions/parameters

    -

    casscf-sp

    -

    CASSCF/6-31G** energy point

    +

    castup1

    +

    Test of SAD/Cast-up (mainly not dying due to file weirdness)

    -

    cc29

    -

    CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2

    +

    ci-multi

    +

    BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call

    -

    cc8c

    -

    ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

    +

    dfremp-2

    +

    density fitted REMP/cc-pVDZ energies for the CH3 radical

    -

    mp2p5-grad2

    -

    MP2.5 cc-pVDZ gradient for the NO radical

    +

    dft-grad-disk

    +

    A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory

    -

    cc13a

    -

    UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

    +

    cepa-module

    +

    routing check on lccd, lccsd, cepa(0).

    -

    pywrap-db1

    -

    Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods.

    +

    cc16

    +

    ROHF and UHF-B-CCD(T)/cc-pVDZ \(^{3}B_1\) CH2 single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\) )

    -

    dct7

    -

    DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.

    +

    lccd-grad2

    +

    LCCD cc-pVDZ gradient for the NO radical

    -

    opt4

    -

    SCF cc-pVTZ geometry optimzation, with Z-matrix input

    +

    cc48

    +

    reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper

    -

    dft-grad1

    -

    DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii

    +

    omp2-grad2

    +

    OMP2 cc-pVDZ gradient for the NO radical

    -

    cc56

    -

    EOM-CCSD/6-31g excited state transition data for water cation

    +

    cc13c

    +

    Tests RHF CCSD(T)gradients

    -

    scf-hess1

    -

    RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.

    +

    rasci-h2o

    +

    RASCI/6-31G** H2O Energy Point

    -

    cdoremp-energy1

    -

    Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule.

    +

    dft-freq-analytic1

    +

    Analytic SVWN frequencies, compared to finite difference values

    -

    fsapt-ext

    -

    Quick test of external potential in F-SAPT (see fsapt1 for a real example)

    +

    fsaptd-terms

    +

    F-SAPT0/jun-cc-pvdz procedure for methane dimer

    -

    cepa-module

    -

    routing check on lccd, lccsd, cepa(0).

    +

    opt9

    +

    Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.

    -

    cbs-xtpl-energy-conv

    -

    Extrapolated water energies - conventional integrals version

    +

    dfep2-1

    +

    Compute three IP and 2 EA’s for the PH3 molecule

    -

    nbody-nocp-gradient

    -

    Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    +

    cc8

    +

    UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

    -

    opt2

    -

    SCF DZ allene geometry optimization, with Cartesian input, first in c2v symmetry, then in Cs symmetry from a starting point with a non-linear central bond angle.

    +

    cisd-opt-fd

    +

    H2O CISD/6-31G** Optimize Geometry by Energies

    -

    dfccsdl1

    -

    DF-CCSDL cc-pVDZ energy for the H2O molecule.

    +

    mbis-1

    +

    MBIS calculation on H2O

    -

    dforemp-grad2

    -

    density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.

    +

    mints4

    +

    A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative.

    -

    fsapt-diff1

    -

    This test case shows an example of running and analyzing a difference F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database.

    +

    scf-freq1

    +

    Analytic vs. finite difference DF-SCF frequency test for water.

    -

    molden1

    -

    Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.

    +

    numpy-array-interface

    +

    Numpy interface testing

    -

    tu5-sapt

    -

    Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database

    +

    dlpnomp2-2

    +

    comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation

    -

    mints4

    -

    A demonstration of mixed Cartesian/ZMatrix geometry specification, using variables, for the benzene-hydronium complex. Atoms can be placed using ZMatrix coordinates, whether they belong to the same fragment or not. Note that the Cartesian specification must come before the ZMatrix entries because the former define absolute positions, while the latter are relative.

    +

    cc3

    +

    cc3: RHF-CCSD/6-31G** H2O geometry optimization and vibrational frequency analysis by finite-differences of gradients

    -

    scf-guess-read2

    -

    Test if the the guess read in the same basis converges.

    +

    nbo

    +

    Generation of NBO file

    -

    linK-3

    -

    UHF and ROHF Linear Exchange Algorithm test for benzyl cation

    +

    dforemp-grad2

    +

    density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.

    -

    sapt10

    -

    usapt example with empty beta due to frozen core

    +

    frac-traverse

    +

    Scan fractional occupation of electrons updated values due to new BraggSlater radii

    -

    oremp-grad2

    -

    integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code

    +

    cc12

    +

    Single point energies of multiple excited states with EOM-CCSD

    -

    cc47

    -

    EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep

    +

    matrix1

    +

    An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library.

    -

    dft-custom-mgga

    -

    updated dldf reference to new BraggSlater radii Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010)

    +

    scf-ecp

    +

    Water-Argon complex with ECP present; check of energies and forces.

    -

    pywrap-bfs

    -

    apply linear fragmentation algorithm to a water cluster

    +

    pubchem2

    +

    Superficial test of PubChem interface

    -

    scf-response1

    -

    Compute the dipole, quadrupole, and traceless quadrupoles for water.

    +

    sapt6

    +

    checks that all SAPT physical components (elst, exch, indc, disp) and total IE are being computed correctly for SAPT2+3(CCD)dMP2/aug-cc-pvdz and all lesser methods thereof.

    -

    dfmp2-freq2

    -

    DF-MP2 frequency by difference of energies for H2O

    +

    dct7

    +

    DCT calculation for the triplet O2 using ODC-06 and ODC-12 functionals. Only simultaneous algorithm is tested.

    -

    mbis-1

    -

    MBIS calculation on H2O

    +

    dfmp2-freq1

    +

    DF-MP2 frequency by difference of energies for H2O

    -

    mints-helper

    -

    A general test of the MintsHelper function

    +

    options1

    +

    check all variety of options parsing

    -

    sapt-dft-api

    -

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    +

    cbs-xtpl-wrapper

    +

    RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule

    -

    scf-hess3

    -

    CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb

    +

    sapt9

    +

    usapt example with empty beta

    -

    lccd-grad2

    -

    LCCD cc-pVDZ gradient for the NO radical

    +

    dft-grad1

    +

    DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN update ref gradient due to new BraggSlater radii

    -

    olccd2

    -

    OLCCD cc-pVDZ energy with B3LYP initial guess for the NO radical

    +

    pywrap-checkrun-rohf

    +

    This checks that all energy methods can run with a minimal input and set symmetry.

    -

    cc48

    -

    reproduces dipole moments in J.F. Stanton’s “biorthogonal” JCP paper

    +

    scf5

    +

    Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.

    -

    omp2-2

    -

    OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical

    +

    cc46

    +

    EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep

    -

    dfccsdt1

    -

    DF-CCSD(T) cc-pVDZ energy for the H2O molecule.

    +

    olccd3

    +

    OLCCD cc-pVDZ energy with ROHF initial guess for the NO radical

    -

    scf-level-shift-uhf

    -

    SCF level shift on a UHF computation

    +

    ao-dfcasscf-sp

    +

    CASSCF/6-31G** energy point

    -

    nbody-he-4b

    +

    nbody-he-4b

    MP2/aug-cc-pvDZ many body energies of an arbitrary Helium complex, addressing 4-body formulas

    -

    molden2

    -

    Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.

    +

    tdscf-2

    +

    td-uhf test on triplet states of methylene (tda), wfn passing

    -

    options1

    -

    check all variety of options parsing

    +

    dfccsd-t-grad1

    +

    DF-CCSD(T) cc-pVDZ gradients for the H2O molecule.

    -

    psithon1

    -

    Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory

    +

    sapt-dft1

    +

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    -

    dft-grad-lr3

    -

    wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii

    +

    mints15

    +

    check SP basis Fortran exponent parsing

    -

    scf-cholesky-basis

    -

    incremental Cholesky filtered SCF

    +

    cc15

    +

    RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\))

    -

    tu6-cp-ne2

    -

    Example potential energy surface scan and CP-correction for Ne2

    +

    dft-jk

    +

    DFT JK on-disk test

    -

    sad-scf-type

    -

    Test SAD SCF guesses on noble gas atom

    +

    psimrcc-sp1

    +

    Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

    -

    dft-grad-disk

    -

    A range-seperated gradient for SO2 to test disk algorithms by explicitly setting low memory

    +

    opt16

    +

    SCF 6-31G(d) optimization of TS for HCN to HNC Performs finite difference hessian calculation. Then optimizes using previous orbitals for scf guess, in subsequent calculations. The last two displacements of the hessian break the plane of symemtry, This test confirms that only the reference geometry, with the correct symmetry, writes orbitals to disk. SCF will fail (ValidationError) otherwise.

    -

    cc9

    -

    UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

    +

    x2c-perturb-h

    +

    Test SFX2C-1e with a static electric field on He aug-cc-pVTZ

    -

    opt12

    -

    SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure

    +

    dfccd-grad1

    +

    DF-CCSD cc-pVDZ gradients for the H2O molecule.

    -

    dfomp2p5-1

    -

    DF-OMP2.5 cc-pVDZ energy for the H2O molecule.

    +

    cc7

    +

    Tests CCENERGY’s CCSD gradient in the presence of a dipole field

    -

    cc17

    -

    Single point energies of multiple excited states with EOM-CCSD

    +

    fsapt-diff1

    +

    This test case shows an example of running and analyzing a difference F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database.

    -

    soscf-large

    -

    Second-order SCF convergnece: Benzene

    +

    mom-h2o-4

    +

    MOM excitation from LUMO HOMO+4

    -

    scf4

    -

    RHF cc-pVDZ energy for water, automatically scanning the symmetric stretch and bending coordinates using Python’s built-in loop mechanisms. The geometry is specified using a Z-matrix with variables that are updated during the potential energy surface scan, and then the same procedure is performed using polar coordinates, converted to Cartesian coordinates.

    +

    dft-b3lyp

    +

    Check flavors of B3LYP (b3lyp3/b3lyp5) against other programs

    -

    nbody-multi-level

    -

    Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    +

    scf-hess3

    +

    CONV SCF 6-31G analytical vs finite-difference tests Tests UHF hessian code for Ca != Cb

    -

    x2c-perturb-h

    -

    Test SFX2C-1e with a static electric field on He aug-cc-pVTZ

    +

    pywrap-cbs1

    +

    Various basis set extrapolation tests

    -

    opt2-fd

    -

    SCF DZ allene geometry optimzation, with Cartesian input

    +

    sapt-exch-ind30-inf

    +

    SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e)

    -

    dfccd1

    -

    DF-CCD cc-pVDZ energy for the H2O molecule.

    +

    molden2

    +

    Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.

    -

    cisd-opt-fd

    -

    H2O CISD/6-31G** Optimize Geometry by Energies

    +

    pywrap-checkrun-rhf

    +

    This checks that all energy methods can run with a minimal input and set symmetry.

    -

    mpn-bh

    -

    MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000)

    +

    dct5

    +

    DC-06 calculation for the O2 molecule (triplet ground state). This performs geometry optimization using two-step and simultaneous solution of the response equations for the analytic gradient.

    -

    mints5

    -

    Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.

    +

    nbody-multi-level

    +

    Multilevel computation of water trimer energy (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    mints6

    -

    Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set

    +

    sapt4

    +

    SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. This example uses frozen core as well as MP2 natural orbital approximations.

    -

    tdscf-5

    -

    td-camb3lyp with DiskDF and method/basis specification

    +

    fsapt-ext

    +

    Quick test of external potential in F-SAPT (see fsapt1 for a real example)

    -

    pywrap-checkrun-uhf

    -

    This checks that all energy methods can run with a minimal input and set symmetry.

    +

    stability1

    +

    UHF->UHF stability analysis test for BH with cc-pVDZ Test direct SCF with and without symmetry, test PK without symmetry

    -

    dft2

    -

    DFT Functional Test

    +

    opt1

    +

    SCF STO-3G geometry optimzation, with Z-matrix input

    -

    dct11

    -

    Restricted DF-DCT ODC-12 energies with linearly dependent basis functions

    +

    cc13d

    +

    Tests analytic CC2 gradients

    -

    dfmp2-grad2

    -

    DF-MP2 cc-pVDZ gradient for the NO molecule.

    +

    dft-ghost

    +

    DFT Functional Test for Range-Seperated Hybrids and Ghost atoms

    -

    cc34

    -

    RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.

    +

    nbody-multi-level-2

    +

    many-body different levels of theory on each body of helium tetramer

    -

    psimrcc-fd-freq1

    -

    Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

    +

    pywrap-align

    +

    apply linear fragmentation algorithm to a water cluster

    -

    fci-tdm-2

    -

    BH-H2+ FCI/cc-pVDZ Transition Dipole Moment

    +

    tdscf-6

    +

    td-camb3lyp with DiskDF and method/basis specification

    -

    dft1-alt

    -

    DFT Functional Test

    +

    dfccsd-grad1

    +

    DF-CCSD cc-pVDZ gradients for the H2O molecule.

    -

    omp3-2

    -

    OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical

    +

    tu1-h2o-energy

    +

    Sample HF/cc-pVDZ H2O computation

    -

    cc30

    -

    CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane

    +

    cc54

    +

    CCSD dipole with user-specified basis set

    -

    cdomp2-2

    -

    OMP2 cc-pVDZ energy for the NO molecule.

    +

    cc4a

    +

    RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly

    -

    cc43

    -

    RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)

    +

    mp2-property

    +

    MP2 cc-pvDZ properties for Nitrogen oxide

    -

    cc11

    -

    Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm

    +

    cisd-h2o-clpse

    +

    6-31G** H2O Test CISD Energy Point with subspace collapse

    -

    scf-ecp3

    -

    Water-Argon complex with ECP present; check of UHF Hessian

    +

    cc21

    +

    ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation)

    -

    cc15

    -

    RHF-B-CCD(T)/6-31G** H2O single-point energy (fzc, MO-basis \(\langle ab|cd \rangle\))

    +

    cc18

    +

    RHF-CCSD-LR/cc-pVDZ static polarizability of HOF

    -

    dfccsd1

    -

    DF-CCSD cc-pVDZ energy for the H2O molecule.

    +

    cc29

    +

    CCSD/cc-pVDZ optical rotation calculation (both gauges) on Cartesian H2O2

    -

    dft-psivar

    -

    HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly. Now also testing that CSX harvesting PSI variables correctly update ref_dft_2e/xc due to new BraggSlater radii

    +

    pywrap-bfs

    +

    apply linear fragmentation algorithm to a water cluster

    -

    dlpnomp2-1

    -

    comparison of DF-MP2 and DLPNO-MP2

    +

    mints3

    +

    Test individual integral objects for correctness.

    -

    freq-isotope2

    -

    Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures, pressures, and isotopologs

    +

    dft-custom-gga

    +

    DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py

    -

    pywrap-align-chiral

    -

    testing aligner on enantiomers based on Table 1 of 10.1021/ci100219f aka J Chem Inf Model 2010 50(12) 2129-2140

    +

    cbs-xtpl-freq

    +

    Various gradients for a strained helium dimer and water molecule

    -

    sapt5

    -

    SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.

    +

    freq-masses

    +

    check nonphysical masses possible

    -

    cc38

    -

    RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.

    +

    dfrasscf-sp

    +

    6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space

    -

    pywrap-checkrun-convcrit

    -

    Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy.

    +

    mints2

    +

    A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.

    -

    cbs-xtpl-nbody

    -

    RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz

    +

    omp2-grad1

    +

    OMP2 cc-pVDZ gradient for the H2O molecule.

    -

    scf-response2

    -

    Compute the dipole polarizability for water with custom basis set.

    +

    cbs-parser

    +

    mtd/basis syntax examples

    -

    dfmp2-fc

    -

    Kr–Kr nocp energies with all-electron basis set to check frozen core

    +

    scf-auto-cholesky

    +

    Cholesky filter a complete basis

    -

    oremp-grad1

    -

    integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule.

    +

    tdscf-3

    +

    td-wb97x excitation energies of singlet states of h2o, wfn passing

    -

    mints-benchmark

    -

    run some BLAS benchmarks

    +

    cisd-h2o+-1

    +

    6-31G** H2O+ Test CISD Energy Point

    -

    dfscf-bz2

    -

    Benzene Dimer DF-HF/cc-pVDZ

    +

    cc41

    +

    RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)

    -

    psimrcc-sp1

    -

    Mk-MRCCSD single point. \(^3 \Sigma ^-\) O2 state described using the Ms = 0 component of the triplet. Uses ROHF triplet orbitals.

    +

    dfomp2-grad1

    +

    DF-OMP2 cc-pVDZ gradients for the H2O molecule.

    -

    ghosts

    -

    Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using explicit specification of ghost atoms. This is equivalent to the dfmp2_1 sample but uses both (equivalent) specifications of ghost atoms in a manual counterpoise correction.

    +

    nbody-cp-gradient

    +

    Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    dfrasscf-sp

    -

    6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space

    +

    dfep2-2

    +

    Compute three IP and 2 EA’s for the PH3 molecule

    -

    nbody-he-cluster

    -

    MP2/aug-cc-pv[DT]Z many body energies of an arbitrary Helium complex Size vs cost tradeoff is rough here

    +

    dft2

    +

    DFT Functional Test

    -

    cisd-h2o+-1

    -

    6-31G** H2O+ Test CISD Energy Point

    +

    dfmp2-2

    +

    Density fitted MP2 energy of H2, using density fitted reference and automatic looping over cc-pVDZ and cc-pVTZ basis sets. Results are tabulated using the built in table functions by using the default options and by specifiying the format.

    -

    cc24

    -

    Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD

    +

    cc5

    +

    RHF CCSD(T) cc-pVDZ frozen-core energy of C4NH4 Anion

    -

    psimrcc-fd-freq2

    -

    Mk-MRCCSD frequencies. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.

    +

    scf-guess-read3

    +

    Test if the the guess read in the same basis converges.

    -

    dft-freq

    -

    Frequencies for H2O B3LYP/6-31G* at optimized geometry

    +

    cc51

    +

    EOM-CC3/cc-pVTZ on H2O

    -

    dfmp2-4

    -

    conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2

    +

    frac-sym

    +

    Fractional occupation with symmetry

    -

    cc9a

    -

    ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

    +

    fsapt-ext-abc

    +

    FSAPT with external charge on trimer

    -

    scf-property

    -

    UFH and B3LYP cc-pVQZ properties for the CH2 molecule.

    +

    cc52

    +

    CCSD Response for H2O2

    -

    dfccsdt2

    -

    DF-CCSD(T) cc-pVDZ energy for the NH molecule.

    +

    fci-h2o-2

    +

    6-31G H2O Test FCI Energy Point

    -

    cc4a

    -

    RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. This version tests the FROZEN_DOCC option explicitly

    +

    dft-smoke

    +

    DFT Functional Smoke Test

    -

    cc53

    -

    Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).

    +

    cc50

    +

    EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root

    -

    dfomp2-4

    -

    OMP2 cc-pVDZ energy for the NO molecule.

    +

    omp3-3

    +

    OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical

    -

    mp2-h

    -

    check that methods can act on single atom

    +

    fnocc6

    +

    Test method/basis with disk_df

    -

    fd-freq-energy-large

    -

    SCF DZ finite difference frequencies by energies for C4NH4

    +

    nbody-hessian

    +

    Computation of VMFC-corrected HF dimer Hessian

    -

    cc51

    -

    EOM-CC3/cc-pVTZ on H2O

    +

    cc37

    +

    CC2(UHF)/cc-pVDZ energy of H2O+.

    -

    dft-reference

    -

    MP2 with a PBE0 reference computation

    +

    cc49

    +

    EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root

    -

    remp-energy1

    -

    integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation

    +

    mints6

    +

    Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set

    -

    fd-freq-gradient

    -

    SCF STO-3G finite-differences frequencies from gradients for H2O

    +

    cc9

    +

    UHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

    -

    sapt3

    -

    SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT.

    +

    mom

    +

    Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.

    -

    dfomp2p5-2

    -

    DF-OMP2.5 cc-pVDZ energy for the H2O+ cation

    +

    omp3-1

    +

    OMP3 cc-pVDZ energy for the H2O molecule

    -

    dft-vv10

    -

    He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii.

    +

    cc33

    +

    CC3(UHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

    -

    mints2-bse

    -

    Similar to mints2, but using the BSE to specify the basis sets

    +

    dfmp2-ecp

    +

    Ne-Xe dimer MP2 energies with ECP, with electrons correlated then frozen.

    -

    cc52

    -

    CCSD Response for H2O2

    +

    dct3

    +

    DC-06 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the AO Basis, using integrals stored on disk.

    -

    dft-pruning

    -

    Tests all grid pruning options available and screening of small weights. Check against grid size.

    +

    oremp-grad2

    +

    integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule. single point energies were independently checked using the original wavels code

    -

    sapt1

    -

    SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates.

    +

    scf6

    +

    Tests RHF/ROHF/UHF SCF gradients

    -

    cc26

    -

    Single-point gradient, analytic and via finite-differences of 2-1A1 state of H2O with EOM-CCSD

    +

    cisd-sp-2

    +

    6-31G** H2O Test CISD Energy Point

    -

    cc32

    -

    CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

    +

    scf-response3

    +

    UHF Dipole Polarizability Test

    -

    dfomp2-grad3

    -

    Tests OMP2 gradient in the presence of a dipole field

    +

    cc55

    +

    EOM-CCSD/6-31g excited state transition data for water with two excited states per irrep

    -

    fsapt2

    -

    A very quick correctness test of F-SAPT (see fsapt1 for a real example)

    +

    cc39

    +

    RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.

    -

    rasci-h2o

    -

    RASCI/6-31G** H2O Energy Point

    +

    extern2

    +

    External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces.

    -

    cubeprop-esp

    -

    RHF orbitals and density for water.

    +

    scf-guess

    +

    Test initial SCF guesses on FH and FH+ in cc-pVTZ basis

    -

    pywrap-molecule

    -

    Check that C++ Molecule class and qcdb molecule class are reading molecule input strings identically

    +

    psimrcc-ccsd_t-2

    +

    Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

    -

    scf-auto-cholesky

    -

    Cholesky filter a complete basis

    +

    dft-custom-hybrid

    +

    DFT (hybrids) test of implementations in: hybrid_superfuncs.py

    -

    dct-grad4

    -

    Unrestricted DF-DCT ODC-12 gradient for O2 with cc-pVTZ/cc-pVTZ-RI standard/auxiliary basis set

    +

    dct11

    +

    Restricted DF-DCT ODC-12 energies with linearly dependent basis functions

    -

    mp2-grad1

    -

    MP2 cc-pVDZ gradient for the H2O molecule.

    +

    isapt-siao1

    +

    This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used.

    -

    cc49

    -

    EOM-CC3(UHF) on CH radical with user-specified basis and properties for particular root

    +

    scf3

    +

    File retention, docc, socc, and bond distances specified explicitly.

    -

    density-screen-2

    -

    RKS Density Matrix based-Integral Screening Test for benzene

    +

    mints5

    +

    Tests to determine full point group symmetry. Currently, these only matter for the rotational symmetry number in thermodynamic computations.

    -

    explicit-am-basis

    -

    Check that basis sets can be input with explicit angular momentum format

    +

    cepa1

    +

    cc-pvdz H2O Test CEPA(1) Energy

    -

    scf-dipder

    -

    Test SCF dipole derivatives against old Psi3 reference values

    +

    isapt1

    +

    This test case shows an example of running and analyzing an FI-SAPT0/jun-cc-pvdz computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups)

    -

    x2c1

    -

    Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour

    +

    casscf-sp

    +

    CASSCF/6-31G** energy point

    -

    dft-custom

    -

    DFT custom functional test

    +

    cubeprop

    +

    RHF orbitals and density for water.

    -

    fcidump

    -

    test FCIDUMP functionality for rhf/uhf

    +

    fci-h2o

    +

    6-31G H2O Test FCI Energy Point

    -

    cdremp-1

    -

    Cholesky decomposed REMP/cc-pVDZ energies for the CO2 molecule.

    +

    extern3

    +

    External potential calculation with one Ghost atom and one point charge at the same position.

    -

    dfomp3-2

    -

    DF-OMP3 cc-pVDZ energy for the H2O+ cation

    +

    dfccsdt1

    +

    DF-CCSD(T) cc-pVDZ energy for the H2O molecule.

    -

    rasci-c2-active

    -

    6-31G* C2 Test RASCI Energy Point, testing two different ways of specifying the active space, either with the ACTIVE keyword, or with RAS1, RAS2, RESTRICTED_DOCC, and RESTRICTED_UOCC

    +

    pywrap-db1

    +

    Database calculation, so no molecule section in input file. Portions of the full databases, restricted by subset keyword, are computed by sapt0 and dfmp2 methods.

    -

    mom-h2o-4

    -

    MOM excitation from LUMO HOMO+4

    +

    cc44

    +

    Test case for some of the PSI4 out-of-core codes. The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core.

    -

    scf-hess2

    -

    UHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values. This test should match RHF values exactly

    +

    dfccsdt2

    +

    DF-CCSD(T) cc-pVDZ energy for the NH molecule.

    -

    casscf-sa-sp

    -

    Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005)

    +

    mp2-1

    +

    All-electron MP2 6-31G** geometry optimization of water

    -

    fci-h2o-fzcv

    -

    6-31G H2O Test FCI Energy Point

    +

    pywrap-checkrun-convcrit

    +

    Advanced python example sets different sets of scf/post-scf conv crit and check to be sure computation has actually converged to the expected accuracy.

    -

    omp3-3

    -

    OMP3 cc-pCVDZ energy with B3LYP initial guess for the NO radical

    +

    cisd-h2o+-0

    +

    6-31G** H2O+ Test CISD Energy Point

    -

    frac-sym

    -

    Fractional occupation with symmetry

    +

    opt-irc-2

    +

    Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.

    -

    cbs-xtpl-energy

    -

    Extrapolated water energies - density-fitted version

    +

    dfomp3-1

    +

    DF-OMP3 cc-pVDZ energy for the H2O molecule.

    -

    props3

    -

    DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates

    +

    casscf-fzc-sp

    +

    CASSCF/6-31G** energy point

    -

    extern1

    -

    External potential calculation involving a TIP3P water and a QM water. Finite different test of the gradient is performed to validate forces.

    +

    dfccd1

    +

    DF-CCD cc-pVDZ energy for the H2O molecule.

    -

    dft-freq-analytic2

    -

    Analytic UKS SVWN frequencies, compared to finite difference values

    +

    gibbs

    +

    Test Gibbs free energies at 298 K of N2, H2O, and CH4.

    -

    tdscf-6

    -

    td-camb3lyp with DiskDF and method/basis specification

    +

    mcscf3

    +

    RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.

    -

    zaptn-nh2

    -

    ZAPT(n)/6-31G NH2 Energy Point, with n=2-25

    +

    cbs-xtpl-opt

    +

    Various extrapolated optimization methods for the H2 molecule

    -

    dft1

    -

    DFT Functional Test all values update for new BraggSlater radii

    +

    linK-1

    +

    RHF Linear Exchange Algorithm test for water

    -

    casscf-semi

    -

    CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization.

    +

    nbody-convergence

    +

    Convergence of many-body gradients of different BSSE schemes

    -

    scf1

    -

    RHF cc-pVQZ energy for the BH molecule, with Cartesian input.

    +

    opt3

    +

    SCF cc-pVDZ geometry optimzation, with Z-matrix input

    -

    opt-irc-2

    -

    Compute the IRC for HCN <-> NCH interconversion at the RHF/DZP level of theory.

    +

    opt13

    +

    B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii

    -

    mints10

    -

    H2 with tiny basis set, to test basis set parser’s handling of integers

    +

    dct-grad1

    +

    Various DCT analytic gradients for the O2 molecule with 6-31G basis set

    -

    olccd-grad1

    -

    OLCCD cc-pVDZ gradient for the H2O molecule.

    +

    tu3-h2o-opt

    +

    Optimize H2O HF/cc-pVDZ

    -

    sapt4

    -

    SAPT2+(3) aug-cc-pVDZ computation of the formamide dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT. This example uses frozen core as well as MP2 natural orbital approximations.

    +

    psithon2

    +

    Accesses basis sets, databases, plugins, and executables in non-install locations

    -

    omp3-grad1

    -

    OMP3 cc-pVDZ gradient for the H2O molecule.

    +

    props3

    +

    DF-SCF cc-pVDZ multipole moments of benzene, up to 7th order and electrostatic potentials evaluated at the nuclear coordinates

    -

    opt-freeze-coords

    -

    SCF/cc-pVDZ optimization example with frozen cartesian

    +

    rasci-ne

    +

    Ne atom RASCI/cc-pVQZ Example of split-virtual CISD[TQ] from Sherrill and Schaefer, J. Phys. Chem. XXX This uses a “primary” virtual space 3s3p (RAS 2), a “secondary” virtual space 3d4s4p4d4f (RAS 3), and a “tertiary” virtual space consisting of the remaining virtuals. First, an initial CISD computation is run to get the natural orbitals; this allows a meaningful partitioning of the virtual orbitals into groups of different importance. Next, the RASCI is run. The split-virtual CISD[TQ] takes all singles and doubles, and all triples and quadruples with no more than 2 electrons in the secondary virtual subspace (RAS 3). If any electrons are present in the tertiary virtual subspace (RAS 4), then that excitation is only allowed if it is a single or double.

    -

    pywrap-checkrun-rohf

    -

    This checks that all energy methods can run with a minimal input and set symmetry.

    +

    sapt3

    +

    SAPT2+3(CCD) aug-cc-pVDZ+midbond computation of the water dimer interaction energy, using the aug-cc-pVDZ-JKFIT DF basis for SCF and aug-cc-pVDZ-RI for SAPT.

    -

    mcscf3

    -

    RHF 6-31G** energy of water, using the MCSCF module and Z-matrix input.

    +

    aediis-1

    +

    ADIIS test case, from 10.1063/1.3304922

    -

    fnocc4

    -

    Test FNO-DF-CCSD(T) energy

    +

    cbs-xtpl-gradient

    +

    Various gradients for a strained helium dimer and water molecule

    -

    psimrcc-ccsd_t-2

    -

    Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

    +

    cdoremp-energy1

    +

    Cholesky decomposed OO-REMP/cc-pVDZ energy for the H2O molecule.

    -

    mints1

    -

    Symmetry tests for a range of molecules. This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4.

    +

    tu2-ch2-energy

    +

    Sample UHF/6-31G** CH2 computation

    -

    cc14

    -

    ROHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

    +

    cc8c

    +

    ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

    -

    pubchem2

    -

    Superficial test of PubChem interface

    +

    dfomp3-grad1

    +

    DF-OMP3 cc-pVDZ gradients for the H2O molecule.

    -

    opt13

    -

    B3LYP cc-pVDZ geometry optimzation of phenylacetylene, starting from not quite linear structure updated reference due to new BraggSlater radii

    +

    psithon1

    +

    Spectroscopic constants of H2, and the full ci cc-pVTZ level of theory

    -

    dfomp2-3

    -

    OMP2 cc-pVDZ energy for the H2O molecule.

    +

    castup2

    +

    SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup3) that output file doesn’t depend on options (scf_type) being set global or local. This input uses global.

    -

    props4

    -

    Electrostatic potential and electric field evaluated on a grid around water.

    +

    omp2p5-grad1

    +

    OMP2.5 cc-pVDZ gradient for the H2O molecule.

    -

    cc13

    -

    UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

    +

    matrix2

    +

    An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating

    -

    dft-omega

    -

    Test omega is setable updated wb97x_20,wb97x_03 to account for new BraggSlater radii

    +

    sad1

    +

    Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.

    -

    fd-gradient

    -

    SCF STO-3G finite-difference tests

    +

    cc-module

    +

    check that CC is returning the same values btwn CC*, FNOCC, and DFOCC modules

    -

    opt5

    -

    6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.

    +

    cdoremp-energy2

    +

    density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.

    -

    dfccsd-grad1

    -

    DF-CCSD cc-pVDZ gradients for the H2O molecule.

    +

    cbs-xtpl-energy-conv

    +

    Extrapolated water energies - conventional integrals version

    -

    cbs-xtpl-opt

    -

    Various extrapolated optimization methods for the H2 molecule

    +

    dct-grad2

    +

    RHF-ODC-12 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. RHF-ODC-06 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively.

    -

    dfomp2p5-grad2

    -

    DF-OMP2.5 cc-pVDZ gradients for the H2O+ cation.

    +

    cc34

    +

    RHF-CCSD/cc-pVDZ energy of H2O partitioned into pair energy contributions.

    -

    density-screen-1

    -

    RHF Density Matrix based-Integral Screening Test for water

    +

    omp2-5

    +

    SOS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.

    -

    cdoremp-energy2

    -

    density fitted OO-REMP/cc-pVDZ engrad single points for the H2O+ molecule.

    +

    cc38

    +

    RHF-CC2-LR/cc-pVDZ static polarizabilities of HOF molecule.

    -

    cc2

    -

    6-31G** H2O CCSD optimization by energies, with Z-Matrix input

    +

    opt15

    +

    6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule.

    -

    casscf-fzc-sp

    -

    CASSCF/6-31G** energy point

    +

    dct12

    +

    Spin-restricted DC-06 counterpart of dct1.

    -

    phi-ao

    -

    Test computing values of basis functions (puream and non-puream) at points

    +

    psimrcc-ccsd_t-3

    +

    Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

    -

    dforemp-grad1

    -

    density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule.

    +

    dct6

    +

    DCT calculation for the triplet O2 using DC-06 and DC-12. Only two-step algorithm is tested.

    -

    castup3

    -

    SCF with various combinations of pk/density-fitting, castup/no-castup, and spherical/cartesian settings. Demonstrates that puream setting is getting set by orbital basis for all df/castup parts of calc. Demonstrates that answer doesn’t depend on presence/absence of castup. Demonstrates (by comparison to castup2) that output file doesn’t depend on options (scf_type) being set global or local. This input uses local.

    +

    dct2

    +

    DC-06 calculation for the He dimer. This performs a two-step update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.

    -

    mbis-2

    -

    MBIS calculation on OH- (Expanded Arrays)

    +

    phi-ao

    +

    Test computing values of basis functions (puream and non-puream) at points

    -

    cbs-xtpl-gradient

    -

    Various gradients for a strained helium dimer and water molecule

    +

    opt12

    +

    SCF cc-pVDZ geometry optimzation of ketene, starting from bent structure

    -

    cubeprop

    -

    RHF orbitals and density for water.

    +

    mints12

    +

    test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule

    -

    cc19

    -

    CCSD/cc-pVDZ dipole polarizability at two frequencies

    +

    scf-hess4

    +

    DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb

    -

    sapt-exch-ind30-inf

    -

    SAPT2+3 with S^inf exch-ind30 Geometries taken from the S66x10 database, the shortest-range point (R = 0.7 R_e)

    +

    fd-freq-energy

    +

    SCF STO-3G finite-difference frequencies from energies for H2O

    -

    dft-grad-lr1

    -

    wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii

    +

    tu4-h2o-freq

    +

    Optimization followed by frequencies H2O HF/cc-pVDZ

    -

    rasscf-sp

    -

    6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space

    +

    opt4

    +

    SCF cc-pVTZ geometry optimzation, with Z-matrix input

    -

    mints2

    -

    A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.

    +

    pubchem1

    +

    Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, which is optimized at the HF/STO-3G level, before computing single point energies at the RHF, UHF and ROHF levels of theory.

    -

    castup1

    -

    Test of SAD/Cast-up (mainly not dying due to file weirdness)

    +

    dfcasscf-sp

    +

    CASSCF/6-31G** energy point

    -

    mcscf2

    -

    TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.

    +

    cc56

    +

    EOM-CCSD/6-31g excited state transition data for water cation

    -

    matrix1

    -

    An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating matrix multiplication, eigendecomposition, Cholesky decomposition and LU decomposition. These operations are performed on vectors and matrices provided from the Psi library.

    +

    pywrap-db3

    +

    Test that Python Molecule class processes geometry like psi4 Molecule class.

    -

    nbody-convergence

    -

    Convergence of many-body gradients of different BSSE schemes

    +

    opt7

    +

    Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.

    -

    scf7

    -

    Tests SCF gradient in the presence of a dipole field

    +

    opt11

    +

    Transition-state optimizations of HOOH to both torsional transition states.

    -

    tdscf-2

    -

    td-uhf test on triplet states of methylene (tda), wfn passing

    +

    mp2p5-grad1

    +

    MP2.5 cc-pVDZ gradient for the H2O molecule.

    -

    dfep2-1

    -

    Compute three IP and 2 EA’s for the PH3 molecule

    +

    cc13a

    +

    UHF-CCSD(T)/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

    -

    frac-ip-fitting

    -

    Omega optimization for LRC functional wB97 on water

    +

    dft-custom-dhdf

    +

    DSD-PBEP86 S22 Ammonia test

    -

    dct1

    -

    DC-06, DC-12, ODC-06 and ODC-12 calculation for the He dimer. This performs a simultaneous update of the orbitals and cumulant, using DIIS extrapolation. Four-virtual integrals are handled in the MO Basis.

    +

    dfmp2-4

    +

    conventional and density-fitting mp2 test of mp2 itself and setting scs-mp2

    -

    dct5

    -

    DC-06 calculation for the O2 molecule (triplet ground state). This performs geometry optimization using two-step and simultaneous solution of the response equations for the analytic gradient.

    +

    sapt1

    +

    SAPT0 cc-pVDZ computation of the ethene-ethyne interaction energy, using the cc-pVDZ-JKFIT RI basis for SCF and cc-pVDZ-RI for SAPT. Monomer geometries are specified using Cartesian coordinates.

    -

    scf-hess4

    -

    DF SCF 6-31G UHFl vs RHF test Tests DF UHF hessian code for Ca = Cb

    +

    scf-level-shift-uhf

    +

    SCF level shift on a UHF computation

    -

    cbs-xtpl-wrapper

    -

    RHF aug-cc-pVQZ energy for the BH molecule, with Cartesian input. Various gradients for a strained helium dimer and water molecule

    +

    omp3-2

    +

    OMP3 cc-pCVDZ energy with ROHF initial guess for the NO radical

    -

    tu3-h2o-opt

    -

    Optimize H2O HF/cc-pVDZ

    +

    dfomp2-grad2

    +

    OMP2 cc-pVDZ energy for the NO molecule.

    -

    fnocc1

    -

    Test QCISD(T) for H2O/cc-pvdz Energy

    +

    omp2p5-1

    +

    OMP2.5 cc-pVDZ energy for the H2O molecule.

    -

    cc44

    -

    Test case for some of the PSI4 out-of-core codes. The code is given only 2.0 MB of memory, which is insufficient to hold either the A1 or B2 blocks of an ovvv quantity in-core, but is sufficient to hold at least two copies of an oovv quantity in-core.

    +

    cc8b

    +

    ROHF-CCSD cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

    -

    pywrap-db3

    -

    Test that Python Molecule class processes geometry like psi4 Molecule class.

    +

    omp3-5

    +

    SOS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.

    -

    dct9

    -

    UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O. This performs a simultaneous update of orbitals and cumulants, using DIIS extrapolation. Four-virtual integrals are handled in the AO basis, where integral transformation is avoided. In the next RHF-ODC-12 computation, AO_BASIS=NONE is used, where four-virtual integrals are transformed into MO basis.

    +

    scf-guess-read2

    +

    Test if the the guess read in the same basis converges.

    -

    sapt-compare

    -

    SAPT0 aug-cc-pVDZ computation of the water-water interaction energy, using the three SAPT codes.

    +

    sapt-dft-api

    +

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    -

    omp2-4

    -

    SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.

    +

    cc25

    +

    Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD

    + +

    fnocc5

    +

    Test FNO-DF-CCSD(T) energy

    -

    cc7

    -

    Tests CCENERGY’s CCSD gradient in the presence of a dipole field

    +

    omp3-grad1

    +

    OMP3 cc-pVDZ gradient for the H2O molecule.

    -

    cc42

    -

    RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)

    +

    dft-custom-mgga

    +

    updated dldf reference to new BraggSlater radii Dispersionless density functional (dlDF+D) internal match to Psi4 Extensive testing has been done to match supplemental info of Szalewicz et. al., Phys. Rev. Lett., 103, 263201 (2009) and Szalewicz et. al., J. Phys. Chem. Lett., 1, 550-555 (2010)

    -

    dft-dens-cut

    -

    LibXC density screening test. Tests empty, C-only, X-only and XC superfunctionals. ‘super_mix’ showcases how to use different screening values for X and C parts. SCF will fail or crash (nans) without screening!

    +

    scf-guess-read1

    +

    Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess

    -

    dct10

    -

    The multiple guesses for DCT amplitudes for ODC-12.

    +

    pywrap-basis

    +

    SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type.

    -

    cc37

    -

    CC2(UHF)/cc-pVDZ energy of H2O+.

    +

    nbody-intermediates

    +

    HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here

    -

    omp2-grad2

    -

    OMP2 cc-pVDZ gradient for the NO radical

    +

    dlpnomp2-3

    +

    comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set

    -

    tu4-h2o-freq

    -

    Optimization followed by frequencies H2O HF/cc-pVDZ

    +

    cc17

    +

    Single point energies of multiple excited states with EOM-CCSD

    -

    dct4

    -

    DCT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms.

    +

    cc4

    +

    RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler.

    -

    cepa3

    -

    cc-pvdz H2O Test coupled-pair CISD against DETCI CISD

    +

    mcscf2

    +

    TCSCF cc-pVDZ energy of asymmetrically displaced ozone, with Z-matrix input.

    -

    sapt8

    -

    SAPT0(ROHF) open-shell computation of CN - Ne interaction energy First with jun-cc-pVDZ and density fitted integrals with ROHF Then with cc-pVDZ and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with ROHF.

    +

    tdscf-1

    +

    td-uhf test on triplet states of methylene (rpa)

    -

    sapt-dft2

    -

    SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy.

    +

    dct8

    +

    DCT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both simultaneous and QC update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided.

    -

    olccd-freq1

    -

    OLCCD cc-pVDZ freqs for C2H2

    +

    dfscf-bz2

    +

    Benzene Dimer DF-HF/cc-pVDZ

    -

    mints12

    -

    test roundtrip-ness of dict repr for psi4.core.Molecule and qcdb.Molecule

    +

    dfccsdat2

    +

    DF-A-CCSD(T) cc-pVDZ energy for the NH molecule.

    -

    isapt2

    -

    This is a shorter version if isapt1 - does not do cube plots. See isapt1 for full details

    +

    scf-level-shift-rohf

    +

    SCF level shift on an ROHF computation

    -

    dfremp-1

    -

    density fitted REMP/cc-pVDZ energies for the CO2 molecule.

    +

    mcscf1

    +

    ROHF 6-31G** energy of the \(^{3}B_1\) state of CH2, with Z-matrix input. The occupations are specified explicitly.

    -

    omp2p5-grad2

    -

    OMP2.5 cc-pVDZ gradient for the NO radical

    +

    cbs-xtpl-dict

    +

    Extrapolated water energies

    -

    cc21

    -

    ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}A_1\) excited state of H2O+ (B1 excitation)

    +

    fnocc7

    +

    Test fnocc with linear dependencies

    -

    nbody-intermediates

    -

    HF/cc-pVDZ many body energies of an arbitrary noble gas trimer complex Size vs cost tradeoff is rough here

    +

    psimrcc-pt2

    +

    Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.

    -

    cc50

    -

    EOM-CC3(ROHF) on CH radical with user-specified basis and properties for particular root

    +

    scf-response1

    +

    Compute the dipole, quadrupole, and traceless quadrupoles for water.

    -

    dlpnomp2-2

    -

    comparison of DF-MP2 and DLPNO-MP2 with a CBS extrapolation

    +

    dft1

    +

    DFT Functional Test all values update for new BraggSlater radii

    -

    tdscf-4

    -

    td-wb97x singlet excitation energies of methylene (tda)

    +

    molden1

    +

    Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.

    -

    cc39

    -

    RHF-CC2-LR/cc-pVDZ dynamic polarizabilities of HOF molecule.

    +

    cc1

    +

    RHF-CCSD 6-31G** all-electron optimization of the H2O molecule

    -

    mom-h2o-3

    -

    MOM excitation from LUMO HOMO+3

    +

    fd-gradient

    +

    SCF STO-3G finite-difference tests

    -

    scf-hess5

    -

    DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb

    +

    cc32

    +

    CC3/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

    -

    cc28

    -

    CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2

    +

    dfccdl1

    +

    DF-CCDL cc-pVDZ energy for the H2O molecule.

    -

    cc1

    -

    RHF-CCSD 6-31G** all-electron optimization of the H2O molecule

    +

    cc30

    +

    CCSD/sto-3g optical rotation calculation (length gauge only) at two frequencies on methyloxirane

    -

    cc41

    -

    RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = both, omega = (589 355 nm)

    +

    omp2-4

    +

    SCS-OMP2 cc-pVDZ geometry optimization for the H2O molecule.

    -

    scf-level-shift-rohf

    -

    SCF level shift on an ROHF computation

    +

    mints8

    +

    Patch of a glycine with a methyl group, to make alanine, then DF-SCF energy calculation with the cc-pVDZ basis set

    -

    tu1-h2o-energy

    -

    Sample HF/cc-pVDZ H2O computation

    +

    mbis-2

    +

    MBIS calculation on OH- (Expanded Arrays)

    -

    dfremp-2

    -

    density fitted REMP/cc-pVDZ energies for the CH3 radical

    +

    nbody-vmfc-hessian

    +

    Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    opt-full-hess-every

    -

    SCF/sto-3g optimization with a hessian every step

    +

    density-screen-2

    +

    RKS Density Matrix based-Integral Screening Test for benzene

    -

    omp3-1

    -

    OMP3 cc-pVDZ energy for the H2O molecule

    +

    decontract

    +

    RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets

    -

    scf3

    -

    File retention, docc, socc, and bond distances specified explicitly.

    +

    cc47

    +

    EOM-CCSD/cc-pVDZ on H2O2 with two excited states in each irrep

    -

    cbs-xtpl-dict

    -

    Extrapolated water energies

    +

    scf-hess5

    +

    DF SCF 6-31G analytical vs finite-difference tests Tests DF UHF hessian code for Ca != Cb

    -

    mp2-def2

    -

    Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP

    +

    dfmp2-1

    +

    Density fitted MP2 cc-PVDZ/cc-pVDZ-RI computation of formic acid dimer binding energy using automatic counterpoise correction. Monomers are specified using Cartesian coordinates.

    -

    fsapt-allterms

    -

    This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for HSG-18-dimer from the HSG database.

    +

    mints10

    +

    H2 with tiny basis set, to test basis set parser’s handling of integers

    -

    dfmp2-grad3

    -

    DF-MP2 cc-pVDZ gradients for the H2O molecule.

    +

    mints1

    +

    Symmetry tests for a range of molecules. This doesn’t actually compute any energies, but serves as an example of the many ways to specify geometries in Psi4.

    -

    dft-smoke

    -

    DFT Functional Smoke Test

    +

    psimrcc-ccsd_t-4

    +

    Mk-MRCCSD(T) single point. \(^1A_1\) O$_3` state described using the Ms = 0 component of the singlet. Uses TCSCF orbitals.

    -

    stability3

    -

    Test LDA stability analysis against QChem.

    +

    remp-energy1

    +

    integral conventional REMP/cc-pVDZ energies for the H2O molecule. results were independently verified against the initial wavels implementation

    -

    pubchem1

    -

    Benzene vertical singlet-triplet energy difference computation, using the PubChem database to obtain the initial geometry, which is optimized at the HF/STO-3G level, before computing single point energies at the RHF, UHF and ROHF levels of theory.

    +

    fnocc1

    +

    Test QCISD(T) for H2O/cc-pvdz Energy

    -

    pywrap-basis

    -

    SAPT calculation on bimolecular complex where monomers are unspecified so driver auto-fragments it. Basis set and auxiliary basis sets are assigned by atom type.

    +

    cdremp-2

    +

    Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical

    -

    dfomp3-grad1

    -

    DF-OMP3 cc-pVDZ gradients for the H2O molecule.

    +

    oremp-grad1

    +

    integral conventional OO-REMP/cc-pVDZ engrad single points for the H2O molecule.

    -

    linK-1

    -

    RHF Linear Exchange Algorithm test for water

    +

    dfremp-1

    +

    density fitted REMP/cc-pVDZ energies for the CO2 molecule.

    -

    sapt-ecp

    -

    sapt0 of charged system in ECP basis set

    +

    fnocc4

    +

    Test FNO-DF-CCSD(T) energy

    -

    ci-property

    -

    CI/MCSCF cc-pvDZ properties for Potassium nitrate (rocket fuel!)

    +

    cc11

    +

    Frozen-core CCSD(ROHF)/cc-pVDZ on CN radical with disk-based AO algorithm

    -

    scf-guess-read1

    -

    Sample UHF/cc-pVDZ H2O computation on a doublet cation, using RHF/cc-pVDZ orbitals for the closed-shell neutral as a guess

    +

    mbis-6

    +

    MBIS calculation on H2O

    -

    omp2p5-1

    -

    OMP2.5 cc-pVDZ energy for the H2O molecule.

    +

    fnocc2

    +

    Test G2 method for H2O

    -

    sapt2

    -

    SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients.

    +

    x2c1

    +

    Test of SFX2C-1e on water uncontracted cc-pVDZ-DK The reference numbers are from Lan Cheng’s implementation in Cfour

    -

    dfomp2-1

    -

    OMP2 cc-pVDZ energy for the H2O molecule.

    +

    linK-3

    +

    UHF and ROHF Linear Exchange Algorithm test for benzyl cation

    -

    mbis-4

    -

    MBIS calculation on NaCl

    +

    props1

    +

    RHF STO-3G dipole moment computation, performed by applying a finite electric field and numerical differentiation.

    -

    decontract

    -

    RHF/cc-pvdz-decontract HCl single-point energy Testing the in line -decontract option for basis sets

    +

    sapt11

    +

    sapt example with orbital freezing with alkali metal and dMP2

    -

    cbs-xtpl-freq

    -

    Various gradients for a strained helium dimer and water molecule

    +

    dft-vv10

    +

    He Dimer VV10 functional test. notes: DFT_VV10_B/C overwrites the NL_DISPERSION_PARAMETERS tuple updated ‘bench’ reference values for new BraggSlater radii.

    -

    scf-level-shift-cuhf

    -

    SCF level shift on a CUHF computation

    +

    opt-freeze-coords

    +

    SCF/cc-pVDZ optimization example with frozen cartesian

    -

    mp3-grad2

    -

    MP3 cc-pVDZ gradient for the NO radical

    +

    opt14

    +

    6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule.

    -

    opt16

    -

    SCF 6-31G(d) optimization of TS for HCN to HNC Performs finite difference hessian calculation. Then optimizes using previous orbitals for scf guess, in subsequent calculations. The last two displacements of the hessian break the plane of symemtry, This test confirms that only the reference geometry, with the correct symmetry, writes orbitals to disk. SCF will fail (ValidationError) otherwise.

    +

    dfomp2-grad3

    +

    Tests OMP2 gradient in the presence of a dipole field

    -

    mp2-1

    -

    All-electron MP2 6-31G** geometry optimization of water

    +

    mp2-def2

    +

    Test case for Binding Energy of C4H5N (Pyrrole) with CO2 using MP2/def2-TZVPP

    -

    frac-traverse

    -

    Scan fractional occupation of electrons updated values due to new BraggSlater radii

    +

    explicit-am-basis

    +

    Check that basis sets can be input with explicit angular momentum format

    -

    olccd1

    -

    OLCCD cc-pVDZ energy for the H2O molecule.

    +

    fci-tdm-2

    +

    BH-H2+ FCI/cc-pVDZ Transition Dipole Moment

    -

    scf-ecp2

    -

    Water-Argon complex with ECP present; check of RHF Hessian

    +

    dfmp2-grad3

    +

    DF-MP2 cc-pVDZ gradients for the H2O molecule.

    -

    cc4

    -

    RHF-CCSD(T) cc-pVQZ frozen-core energy of the BH molecule, with Cartesian input. After the computation, the checkpoint file is renamed, using the PSIO handler.

    +

    soscf-ref

    +

    Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices

    -

    dfmp2-3

    -

    DF-MP2 cc-pVDZ frozen core gradient of benzene, computed at the DF-SCF cc-pVDZ geometry

    +

    olccd1

    +

    OLCCD cc-pVDZ energy for the H2O molecule.

    -

    cc46

    -

    EOM-CC2/cc-pVDZ on H2O2 with two excited states in each irrep

    +

    mints-helper

    +

    A general test of the MintsHelper function

    -

    fsapt1

    -

    This test case shows an example of running and analyzing a standard F-SAPT0/jun-cc-pvdz procedure for phenol dimer from the S22 database.

    +

    scf-level-shift-rks

    +

    SCF level shift on an RKS computation

    -

    cc27

    -

    Single point gradient of 1-1B2 state of H2O with EOM-CCSD

    +

    sapt5

    +

    SAPT0 aug-cc-pVTZ computation of the charge transfer energy of the water dimer.

    -

    nbody-vmfc-hessian

    -

    Computation of VMFC-corrected water trimer Hessian (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    +

    omp2p5-grad2

    +

    OMP2.5 cc-pVDZ gradient for the NO radical

    -

    dfmp2-grad5

    -

    Tests DF-MP2 gradient in the presence of a dipole field

    +

    scf-response2

    +

    Compute the dipole polarizability for water with custom basis set.

    -

    omp2p5-2

    -

    OMP2.5 cc-pVDZ energy for the H2O molecule.

    +

    cbs-xtpl-nbody

    +

    RHF interaction energies using nbody and cbs parts of the driver Ne dimer with mp2/v[dt]z + d:ccsd(t)/vdz

    -

    dft-freq-analytic1

    -

    Analytic SVWN frequencies, compared to finite difference values

    +

    omp2-2

    +

    OMP2 cc-pVDZ energy with ROHF initial guess orbitals for the NO radical

    -

    scf5

    -

    Test of all different algorithms and reference types for SCF, on singlet and triplet O2, using the cc-pVTZ basis set.

    +

    cc40

    +

    RHF-CC2-LR/cc-pVDZ optical rotation of H2O2. gauge = length, omega= (589 355 nm)

    -

    cc36

    -

    CC2(RHF)/cc-pVDZ energy of H2O.

    +

    pywrap-checkrun-uhf

    +

    This checks that all energy methods can run with a minimal input and set symmetry.

    -

    sapt-sf1

    -

    Tests the Psi4 SF-SAPT code

    +

    dfcasscf-fzc-sp

    +

    CASSCF/6-31G** energy point

    -

    cdomp2-1

    -

    OMP2 cc-pVDZ energy for the H2O molecule.

    +

    ao-casscf-sp

    +

    CASSCF/6-31G** energy point

    -

    cc25

    -

    Single point gradient of 1-2B2 state of H2O+ with EOM-CCSD

    +

    dft-grad-lr3

    +

    wB97X-D test for a large UKS molecule update ref gradient due to new BraggSlater radii

    -

    mints3

    -

    Test individual integral objects for correctness.

    +

    ddd-function-kwargs

    +

    check distributed driver is correctly passing function kwargs

    -

    dct8

    -

    DCT calculation for the NH3+ radical using the ODC-12 and ODC-13 functionals. This performs both simultaneous and QC update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next computation ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided.

    +

    dfmp2-grad1

    +

    DF-MP2 cc-pVDZ gradients for the H2O molecule.

    -

    tdscf-7

    -

    TD-HF test variable access

    +

    sapt0-d

    +

    Tests SAPT0-D corrections, with a variety of damping functions/parameters

    -

    opt15

    -

    6-31G(d) optimization of SF4 starting from linear bond angle that is not linear in the optimized structure but is in a symmetry plane of the molecule.

    +

    fcidump

    +

    test FCIDUMP functionality for rhf/uhf

    -

    scf6

    -

    Tests RHF/ROHF/UHF SCF gradients

    +

    opt1-fd

    +

    SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences

    -

    freq-isotope1

    -

    Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.

    +

    scf-ecp3

    +

    Water-Argon complex with ECP present; check of UHF Hessian

    -

    scf-level-shift-rks

    -

    SCF level shift on an RKS computation

    +

    dft-freq

    +

    Frequencies for H2O B3LYP/6-31G* at optimized geometry

    -

    aediis-1

    -

    ADIIS test case, from 10.1063/1.3304922

    +

    dft-pruning

    +

    Tests all grid pruning options available and screening of small weights. Check against grid size.

    -

    omp2-grad1

    -

    OMP2 cc-pVDZ gradient for the H2O molecule.

    +

    dfmp2-fc

    +

    Kr–Kr nocp energies with all-electron basis set to check frozen core

    -

    scf-uhf-grad-nobeta

    -

    UHF gradient for a one-electron system (no beta electrons).

    +

    cc53

    +

    Matches Table II a-CCSD(T)/cc-pVDZ H2O @ 2.5 * Re value from Crawford and Stanton, IJQC 98, 601-611 (1998).

    -

    dfomp2p5-grad1

    -

    DF-OMP2.5 cc-pVDZ gradients for the H2O molecule.

    +

    dct9

    +

    UHF-ODC-12 and RHF-ODC-12 single-point energy for H2O. This performs a simultaneous update of orbitals and cumulants, using DIIS extrapolation. Four-virtual integrals are handled in the AO basis, where integral transformation is avoided. In the next RHF-ODC-12 computation, AO_BASIS=NONE is used, where four-virtual integrals are transformed into MO basis.

    -

    nbody-hessian

    -

    Computation of VMFC-corrected HF dimer Hessian

    +

    scf-upcast-custom-basis

    +

    test scf castup with custom basis sets

    -

    opt-irc-1

    -

    Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.

    +

    cc45

    +

    RHF-EOM-CC2/cc-pVDZ lowest two states of each symmetry of H2O.

    -

    cepa1

    -

    cc-pvdz H2O Test CEPA(1) Energy

    +

    cc22

    +

    ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2.

    -

    fsapt-ext-abc-au

    -

    analog of fsapt-ext-abc with molecule and external potentials in Bohr

    +

    opt8

    +

    Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.

    -

    mbis-3

    -

    MBIS calculation on OH radical

    +

    dft1-alt

    +

    DFT Functional Test

    -

    omp3-grad2

    -

    OMP3 cc-pVDZ gradient for the NO radical

    +

    cc24

    +

    Single point gradient of 1-2B1 state of H2O+ with EOM-CCSD

    -

    cubeprop-frontier

    -

    ROHF frontier orbitals of CH2(s) and CH2(t).

    +

    opt5

    +

    6-31G** UHF CH2 3B1 optimization. Uses a Z-Matrix with dummy atoms, just for demo and testing purposes.

    -

    cisd-h2o+-2

    -

    6-31G** H2O+ Test CISD Energy Point

    +

    cdomp2-2

    +

    OMP2 cc-pVDZ energy for the NO molecule.

    -

    fci-h2o

    -

    6-31G H2O Test FCI Energy Point

    +

    fnocc3

    +

    Test FNO-QCISD(T) computation

    -

    fsaptd-terms

    -

    F-SAPT0/jun-cc-pvdz procedure for methane dimer

    +

    cc28

    +

    CCSD/cc-pVDZ optical rotation calculation (length gauge only) on Z-mat H2O2

    -

    linK-2

    -

    RKS Linear Exchange Algorithm test for benzene

    +

    mbis-3

    +

    MBIS calculation on OH radical

    -

    cc22

    -

    ROHF-EOM-CCSD/DZ on the lowest two states of each irrep in \(^{3}B_1\) CH2.

    +

    dct4

    +

    DCT calculation for the HF+ using DC-06 functional. This performs both two-step and simultaneous update of the orbitals and cumulant using DIIS extrapolation. Four-virtual integrals are first handled in the MO Basis for the first two energy computations. In the next two the ao_basis=disk algorithm is used, where the transformation of integrals for four-virtual case is avoided. The computation is then repeated using the DC-12 functional with the same algorithms.

    -

    pywrap-cbs1

    -

    Various basis set extrapolation tests

    +

    cbs-delta-energy

    +

    Extrapolated energies with delta correction

    -

    tdscf-1

    -

    td-uhf test on triplet states of methylene (rpa)

    +

    cubeprop-esp

    +

    RHF orbitals and density for water.

    -

    pywrap-all

    -

    Intercalls among python wrappers- database, cbs, optimize, energy, etc. Though each call below functions individually, running them all in sequence or mixing up the sequence is aspirational at present. Also aspirational is using the intended types of gradients.

    +

    dfccsdat1

    +

    DF-CCSD(AT) cc-pVDZ energy for the H2O molecule.

    -

    opt3

    -

    SCF cc-pVDZ geometry optimzation, with Z-matrix input

    +

    mints9

    +

    A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.

    -

    cc6

    -

    Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm

    +

    mp3-grad1

    +

    MP3 cc-pVDZ gradient for the H2O molecule.

    -

    fsapt-ext-abc2

    -

    FSAPT with external charge on dimer

    +

    mp2p5-grad2

    +

    MP2.5 cc-pVDZ gradient for the NO radical

    -

    scf-response3

    -

    UHF Dipole Polarizability Test

    +

    tdscf-4

    +

    td-wb97x singlet excitation energies of methylene (tda)

    -

    sad1

    -

    Test of the superposition of atomic densities (SAD) guess, using a highly distorted water geometry with a cc-pVDZ basis set. This is just a test of the code and the user need only specify guess=sad to the SCF module’s (or global) options in order to use a SAD guess. The test is first performed in C2v symmetry, and then in C1.

    +

    cc35

    +

    CC3(ROHF)/cc-pVDZ H2O \(R_e\) geom from Olsen et al., JCP 104, 8007 (1996)

    -

    dfcasscf-sa-sp

    -

    Example of state-averaged CASSCF for the C2 molecule

    +

    nbody-freq

    +

    Vibrational and thermo analysis of water trimer (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    gibbs

    -

    Test Gibbs free energies at 298 K of N2, H2O, and CH4.

    +

    omp3-4

    +

    SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.

    -

    opt6

    -

    Various constrained energy minimizations of HOOH with cc-pvdz RHF Internal-coordinate constraints in internal-coordinate optimizations.

    +

    dfomp2p5-2

    +

    DF-OMP2.5 cc-pVDZ energy for the H2O+ cation

    -

    fisapt-siao1

    -

    This test case shows an example of running the I-SAPT0/jun-cc-pVDZ computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups) The SIAO1 link partitioning algorithm is used. An F-SAPT partitioning follows I-SAPT.

    +

    dlpnomp2-1

    +

    comparison of DF-MP2 and DLPNO-MP2

    -

    dfomp2-grad1

    -

    DF-OMP2 cc-pVDZ gradients for the H2O molecule.

    +

    casscf-semi

    +

    CASSCF/6-31G** energy point. Check energy with frozen core/virtual orbs. after semicanonicalization.

    -

    opt8

    -

    Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in Cartesians.

    +

    scf-occ

    +

    force occupations in scf

    -

    soscf-ref

    -

    Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices

    +

    casscf-sa-sp

    +

    Example of state-averaged CASSCF for the C2 molecule see C. D. Sherrill and P. Piecuch, J. Chem. Phys. 122, 124104 (2005)

    -

    nbo

    -

    Generation of NBO file

    +

    mpn-bh

    +

    MP(n)/aug-cc-pVDZ BH Energy Point, with n=2-19. Compare against M. L. Leininger et al., J. Chem. Phys. 112, 9213 (2000)

    -

    cc23

    -

    ROHF-EOM-CCSD/DZ analytic gradient lowest \(^{2}B_1\) state of H2O+ (A1 excitation)

    +

    fsapt2

    +

    A very quick correctness test of F-SAPT (see fsapt1 for a real example)

    -

    opt11

    -

    Transition-state optimizations of HOOH to both torsional transition states.

    +

    remp-energy2

    +

    integral conventional unrestricted REMP/cc-pVDZ energies for the H2O+ molecule. results were independently verified against the initial wavels implementation

    -

    dfccsd-t-grad1

    -

    DF-CCSD(T) cc-pVDZ gradients for the H2O molecule.

    +

    omp2-3

    +

    OMP2 cc-pVDZ energy for the NO radical

    -

    scf-ecp

    -

    Water-Argon complex with ECP present; check of energies and forces.

    +

    stability3

    +

    Test LDA stability analysis against QChem.

    -

    fsapt-d

    -

    Tests SAPT0-D corrections, with a variety of damping functions/parameters

    +

    cubeprop-frontier

    +

    ROHF frontier orbitals of CH2(s) and CH2(t).

    -

    dft-custom-dhdf

    -

    DSD-PBEP86 S22 Ammonia test

    +

    cc6

    +

    Frozen-core CCSD(T)/cc-pVDZ on C4H4N anion with disk ao algorithm

    -

    sapt7

    -

    SAPT0 open-shell computation of H2O-HO2 interaction energy First with cc-pVDZ and density fitted integrals with UHF Then with 6-31g and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with UHF.

    +

    sapt-sf1

    +

    Tests the Psi4 SF-SAPT code

    -

    dft-b2plyp

    -

    Double-hybrid density functional B2PYLP. Reproduces portion of Table I in S. Grimme’s J. Chem. Phys 124 034108 (2006) paper defining the functional.

    +

    mom-h2o-3

    +

    MOM excitation from LUMO HOMO+3

    -

    cc54

    -

    CCSD dipole with user-specified basis set

    +

    omp2-1

    +

    OMP2 cc-pVDZ energy for the H2O molecule.

    -

    cbs-xtpl-alpha

    -

    Extrapolated water energies

    +

    frac

    +

    Carbon/UHF Fractionally-Occupied SCF Test Case

    -

    cdremp-2

    -

    Cholesky decomposed REMP/cc-pVDZ energies for the CH3 radical

    +

    dft-psivar

    +

    HF and DFT variants single-points on zmat methane, mostly to test that PSI variables are set and computed correctly. Now also testing that CSX harvesting PSI variables correctly update ref_dft_2e/xc due to new BraggSlater radii

    -

    dft3

    -

    DFT integral algorithms test, performing w-B97 RKS and UKS computations on water and its cation, using all of the different integral algorithms. This tests both the ERI and ERF integrals.

    +

    dft-custom

    +

    DFT custom functional test

    -

    dfccsdat2

    -

    DF-A-CCSD(T) cc-pVDZ energy for the NH molecule.

    +

    cc27

    +

    Single point gradient of 1-1B2 state of H2O with EOM-CCSD

    -

    mom

    -

    Maximum Overlap Method (MOM) Test. MOM is designed to stabilize SCF convergence and to target excited Slater determinants directly.

    +

    sapt-dft2

    +

    SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy.

    -

    pywrap-checkrun-rhf

    -

    This checks that all energy methods can run with a minimal input and set symmetry.

    +

    dft-freq-analytic2

    +

    Analytic UKS SVWN frequencies, compared to finite difference values

    -

    aediis-2

    -

    EDIIS test case from 10.1063/1.1470195

    +

    cc43

    +

    RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = both, omega = (589 355 nm)

    -

    ao-dfcasscf-sp

    -

    CASSCF/6-31G** energy point

    +

    dft-grad-lr2

    +

    Tests CAM gradients with and without XC pieces to narrow grid error

    -

    omp3-4

    -

    SCS-OMP3 cc-pVDZ geometry optimization for the H2O molecule.

    +

    nbody-nocp-gradient

    +

    Computation of NoCP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    -

    opt7

    -

    Various constrained energy minimizations of HOOH with cc-pvdz RHF. For “fixed” coordinates, the final value is provided by the user.

    +

    dft-grad-lr1

    +

    wB97X-D cc-pVDZ gradient of S22 HCN update df/pk_ref values due to new BraggSlater radii

    -

    fci-tdm

    -

    He2+ FCI/cc-pVDZ Transition Dipole Moment

    +

    psimrcc-ccsd_t-1

    +

    Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

    -

    fnocc6

    -

    Test method/basis with disk_df

    +

    fsapt-ext-abc-au

    +

    analog of fsapt-ext-abc with molecule and external potentials in Bohr

    -

    dfomp3-grad2

    -

    DF-OMP3 cc-pVDZ gradients for the H2O+ cation.

    +

    pywrap-alias

    +

    Test parsed and exotic calls to energy() like zapt4, mp2.5, and cisd are working

    -

    opt9

    -

    Various constrained energy minimizations of HOOH with cc-pvdz RHF. Cartesian-coordinate constrained optimizations of HOOH in internals.

    +

    cc13b

    +

    Tests RHF CCSD(T)gradients

    -

    dft-grad-lr2

    -

    Tests CAM gradients with and without XC pieces to narrow grid error

    +

    cc31

    +

    CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane

    -

    soscf-dft

    -

    Triple and Singlet Oxygen energy SOSCF, also tests non-symmetric density matrices

    +

    dfomp2-1

    +

    OMP2 cc-pVDZ energy for the H2O molecule.

    -

    extern2

    -

    External potential calculation involving a TIP3P water and a QM water for DFMP2. Finite different test of the gradient is performed to validate forces.

    +

    scf-ecp2

    +

    Water-Argon complex with ECP present; check of RHF Hessian

    -

    scf-upcast-custom-basis

    -

    test scf castup with custom basis sets

    +

    opt2-fd

    +

    SCF DZ allene geometry optimzation, with Cartesian input

    -

    dfcasscf-fzc-sp

    -

    CASSCF/6-31G** energy point

    +

    opt-irc-1

    +

    Compute the IRC for HOOH torsional rotation at the RHF/DZP level of theory.

    -

    isapt1

    -

    This test case shows an example of running and analyzing an FI-SAPT0/jun-cc-pvdz computation for 2,4-pentanediol (targeting the intramolecular hydrogen bond between the two hydroxyl groups)

    +

    dfomp2-3

    +

    OMP2 cc-pVDZ energy for the H2O molecule.

    -

    cc31

    -

    CCSD/sto-3g optical rotation calculation (both gauges) at two frequencies on methyloxirane

    +

    dft-dens-cut

    +

    LibXC density screening test. Tests empty, C-only, X-only and XC superfunctionals. ‘super_mix’ showcases how to use different screening values for X and C parts. SCF will fail or crash (nans) without screening!

    -

    dct-grad2

    -

    RHF-ODC-12 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively. RHF-ODC-06 analytic gradient computations for H2O use AO_BASIS=DISK and AO_BASIS=NONE, respectively.

    +

    olccd-freq1

    +

    OLCCD cc-pVDZ freqs for C2H2

    -

    psimrcc-ccsd_t-1

    -

    Mk-MRCCSD(T) single point. \(^1A_1\) CH2 state described using the Ms = 0 component of the singlet. Uses RHF singlet orbitals.

    +

    dfmp2-freq2

    +

    DF-MP2 frequency by difference of energies for H2O

    -

    opt1

    -

    SCF STO-3G geometry optimzation, with Z-matrix input

    +

    sad-scf-type

    +

    Test SAD SCF guesses on noble gas atom

    -

    psimrcc-pt2

    -

    Mk-MRPT2 single point. \(^1A_1\) F2 state described using the Ms = 0 component of the singlet. Uses TCSCF singlet orbitals.

    +

    sapt7

    +

    SAPT0 open-shell computation of H2O-HO2 interaction energy First with cc-pVDZ and density fitted integrals with UHF Then with 6-31g and direct integrals, except for dispersion that is computed with cc-pVDZ-ri density fitting with UHF.

    -

    scf-coverage

    -

    Lithium test for coverage

    +

    opt-full-hess-every

    +

    SCF/sto-3g optimization with a hessian every step

    -

    nbody-vmfc-gradient

    -

    Computation of VMFC-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    +

    sapt-exch-disp-inf

    +

    SAPT0 with S^inf exch-disp20

    -

    cisd-h2o+-0

    -

    6-31G** H2O+ Test CISD Energy Point

    +

    cc8a

    +

    ROHF-CCSD(T) cc-pVDZ frozen-core energy for the \(^2\Sigma^+\) state of the CN radical, with Cartesian input.

    -

    fci-coverage

    -

    6-31G H2O Test for coverage

    +

    zaptn-nh2

    +

    ZAPT(n)/6-31G NH2 Energy Point, with n=2-25

    -

    x2c3

    -

    Test of SFX2C-1e on Water uncontracted cc-pVDZ The reference numbers are from Lan Cheng’s implementation in Cfour

    +

    cc13

    +

    UHF-CCSD/cc-pVDZ \(^{3}B_1\) CH2 geometry optimization via analytic gradients

    -

    sapt-exch-ind-inf

    -

    SAPT(DFT) aug-cc-pVDZ interaction energy between Ne and Ar atoms.

    +

    mbis-5

    +

    MBIS calculation on ZnO

    -

    opt1-fd

    -

    SCF STO-3G geometry optimzation, with Z-matrix input, by finite-differences

    +

    dfmp2-grad4

    +

    DF-MP2 cc-pVDZ gradient for the NO molecule.

    -

    fci-h2o-2

    -

    6-31G H2O Test FCI Energy Point

    +

    cc19

    +

    CCSD/cc-pVDZ dipole polarizability at two frequencies

    -

    matrix2

    -

    An example of using BLAS and LAPACK calls directly from the Psi input file, demonstrating

    +

    aediis-2

    +

    EDIIS test case from 10.1063/1.1470195

    -

    props2

    -

    DF-SCF cc-pVDZ of benzene-hydronium ion, scanning the dissociation coordinate with Python’s built-in loop mechanism. The geometry is specified by a Z-matrix with dummy atoms, fixed parameters, updated parameters, and separate charge/multiplicity specifiers for each monomer. One-electron properties computed for dimer and one monomer.

    +

    tu5-sapt

    +

    Example SAPT computation for ethene*ethine (i.e., ethylene*acetylene), test case 16 from the S22 database

    -

    omp2-1

    -

    OMP2 cc-pVDZ energy for the H2O molecule.

    +

    cepa2

    +

    cc-pvdz H2O Test ACPF Energy/Properties

    -

    dfmp2-grad1

    -

    DF-MP2 cc-pVDZ gradients for the H2O molecule.

    +

    dfccsd-grad2

    +

    DF-CCSD cc-pVDZ gradient for the NH molecule.

    -

    dft-custom-gga

    -

    DFT (LDA/GGA) test of custom implementations in: gga_superfuncs.py

    +

    cepa3

    +

    cc-pvdz H2O Test coupled-pair CISD against DETCI CISD

    -

    mints15

    -

    check SP basis Fortran exponent parsing

    +

    olccd-grad2

    +

    OLCCD cc-pVDZ gradient for the NO radical

    -

    dlpnomp2-3

    -

    comparison of DF-MP2 and DLPNO-MP2 with a cartesian basis set

    +

    freq-isotope1

    +

    Vibrational and thermo analysis of several water isotopologs. Demonstrates Hessian reuse for different temperatures and pressures but not for different isotopologs.

    -

    dfomp2-grad2

    -

    OMP2 cc-pVDZ energy for the NO molecule.

    +

    dforemp-grad1

    +

    density fitted OO-REMP/cc-pVDZ engrad single points for the H2O molecule.

    -

    x2c2

    -

    Test of SFX2C-1e on Water cc-pVDZ-DK. In this test the Dirac equation is solved in the uncontracted cc-pVDZ-DK basis. The reference numbers are from Lan Cheng’s implementation in Cfour

    +

    fd-freq-gradient-large

    +

    SCF DZ finite difference frequencies by gradients for C4NH4

    -

    cc10

    -

    ROHF-CCSD cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical

    +

    cbs-xtpl-func

    +

    optimization with method defined via cbs

    -

    cc13b

    -

    Tests RHF CCSD(T)gradients

    +

    cc9a

    +

    ROHF-CCSD(T) cc-pVDZ energy for the \(^2\Sigma^+\) state of the CN radical, with Z-matrix input.

    -

    fnocc7

    -

    Test fnocc with linear dependencies

    +

    scf-uhf-grad-nobeta

    +

    UHF gradient for a one-electron system (no beta electrons).

    -

    scf2

    -

    RI-SCF cc-pVTZ energy of water, with Z-matrix input and cc-pVTZ-RI auxilliary basis.

    +

    cc42

    +

    RHF-CC2-LR/STO-3G optical rotation of (S)-methyloxirane. gauge = length, omega = (589 355 nm)

    -

    fsapt-terms

    -

    F-SAPT0/jun-cc-pvdz procedure for methane dimer

    +

    scf-hess1

    +

    RHF STO-3G (Cartesian) and cc-pVDZ (spherical) water Hessian test, against Psi3 reference values.

    -

    dfccdl1

    -

    DF-CCDL cc-pVDZ energy for the H2O molecule.

    +

    linK-2

    +

    RKS Linear Exchange Algorithm test for benzene

    -

    ci-multi

    -

    BH single points, checking that program can run multiple instances of DETCI in a single input, without an intervening clean() call

    +

    sapt2

    +

    SAPT0 aug-cc-pVDZ computation of the benzene-methane interaction energy, using the aug-pVDZ-JKFIT DF basis for SCF, the aug-cc-pVDZ-RI DF basis for SAPT0 induction and dispersion, and the aug-pVDZ-JKFIT DF basis for SAPT0 electrostatics and induction. This example uses frozen core as well as asyncronous I/O while forming the DF integrals and CPHF coefficients.

    -

    cc18

    -

    RHF-CCSD-LR/cc-pVDZ static polarizability of HOF

    +

    rasscf-sp

    +

    6-31G** H2O Test RASSCF Energy Point will default to only singles and doubles in the active space

    @@ -1684,7 +1684,7 @@

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     diff --git a/sphinxman/master/autodoc_testsuite_dftd3.html b/sphinxman/master/autodoc_testsuite_dftd3.html index 8ad43c3316a..e563fe7af51 100644 --- a/sphinxman/master/autodoc_testsuite_dftd3.html +++ b/sphinxman/master/autodoc_testsuite_dftd3.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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    -

    dftd3/grad

    -

    DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme’s dftd3 program for -D2 gradients update reference for new BraggSlater radii

    +

    dftd3/nbody-cp-gradient

    +

    Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    dftd3/psithon2

    Accesses basis sets, databases, plugins, and executables in non-install locations

    -

    dftd3/nbody-cp-gradient

    -

    Computation of CP-corrected water trimer gradient (geometry from J. Chem. Theory Comput. 11, 2126-2136 (2015))

    - -

    dftd3/version

    +

    dftd3/version

    Exercises the various DFT-D corrections, both through python directly and through c++ all dft values updated to new BraggSlater radii

    -

    dftd3/energy

    +

    dftd3/energy

    Exercises the various DFT-D corrections, both through python directly and through c++

    +

    dftd3/grad

    +

    DF-BP86-D2 cc-pVDZ frozen core gradient of S22 HCN, calling Grimme’s dftd3 program for -D2 gradients update reference for new BraggSlater radii

    +
    • @@ -214,7 +214,7 @@

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     diff --git a/sphinxman/master/autodoc_testsuite_gcp.html b/sphinxman/master/autodoc_testsuite_gcp.html index b19667787d8..5dd4c3cb175 100644 --- a/sphinxman/master/autodoc_testsuite_gcp.html +++ b/sphinxman/master/autodoc_testsuite_gcp.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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    +

    gcp/pbeh3c

    +

    validate PBEh-3c against the literature

    + +

    gcp/hf3c-hessian

    +

    HF3C fd and analytical frequency

    +

    gcp/dft-custom-hybrid

    DFT (hybrids) + GCP test of implementations in: hybrid_superfuncs.py

    @@ -139,12 +145,6 @@

    Navigation

    gcp/hf3c-gradient

    HF3C fd and analytical gradient

    -

    gcp/hf3c-hessian

    -

    HF3C fd and analytical frequency

    - -

    gcp/pbeh3c

    -

    validate PBEh-3c against the literature

    -
    • @@ -214,7 +214,7 @@

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     diff --git a/sphinxman/master/autodoc_testsuite_gdma.html b/sphinxman/master/autodoc_testsuite_gdma.html index 52ea69dcc38..db2bdaab1e9 100644 --- a/sphinxman/master/autodoc_testsuite_gdma.html +++ b/sphinxman/master/autodoc_testsuite_gdma.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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     diff --git a/sphinxman/master/autodoc_testsuite_gpu_dfcc.html b/sphinxman/master/autodoc_testsuite_gpu_dfcc.html index 6022b9ae85e..381127172b4 100644 --- a/sphinxman/master/autodoc_testsuite_gpu_dfcc.html +++ b/sphinxman/master/autodoc_testsuite_gpu_dfcc.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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     diff --git a/sphinxman/master/autodoc_testsuite_json.html b/sphinxman/master/autodoc_testsuite_json.html index 910b93284f4..f3480588a53 100644 --- a/sphinxman/master/autodoc_testsuite_json.html +++ b/sphinxman/master/autodoc_testsuite_json.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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    -

    json/schema-1-energy

    -

    test QCSchema for energy

    - -

    json/schema-1-gradient

    -

    test QCSchema for gradient

    -

    json/schema-1-properties

    test QCSchema for properties

    -

    json/schema-1-throws

    +

    json/schema-1-orient

    +

    test QCSchema mol orientation

    + +

    json/schema-1-throws

    test QCSchema noncontiguous mol

    +

    json/schema-1-gradient

    +

    test QCSchema for gradient

    +

    json/schema-1-response

    test QCSchema for response properties

    -

    json/schema-1-tamps

    -

    test QCSchema for CCSD amplitudes saving

    - -

    json/schema-1-ghost

    +

    json/schema-1-ghost

    test QCSchema with ghost atoms

    -

    json/schema-1-orient

    -

    test QCSchema mol orientation

    +

    json/schema-1-tamps

    +

    test QCSchema for CCSD amplitudes saving

    + +

    json/schema-1-energy

    +

    test QCSchema for energy

    @@ -223,7 +223,7 @@

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     diff --git a/sphinxman/master/autodoc_testsuite_libefp.html b/sphinxman/master/autodoc_testsuite_libefp.html index bf09d147db9..c2c7b3bb6f2 100644 --- a/sphinxman/master/autodoc_testsuite_libefp.html +++ b/sphinxman/master/autodoc_testsuite_libefp.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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    -

    libefp/qchem-qmefp-puream-sp

    +

    libefp/qchem-efp-sp

    +

    EFP-only single-point, all components for benzene dimer

    + +

    libefp/qchem-qmefp-puream-sp

    EFP on mixed QM (water) and EFP (water + 2 * ammonia) system. An EFP-only calc performed first to test vales against q-chem, both for a native 6D and native 5D basis.

    +

    libefp/qchem-qmefp-sp

    +

    EFP on mixed QM (water) and EFP (water + 2 * ammonia) system. An EFP-only calc performed first to test vales against q-chem.

    +

    libefp/qmefp-moldomains

    EFP on mixed QM and EFP systems, testing that right parts of molecule get activated.

    libefp/efp-grad

    EFP gradient many-EFP-fragment system (geom and E from libefp pol_3a test). Tests passing of efp torques.

    -

    libefp/qchem-efp-sp

    -

    EFP-only single-point, all components for benzene dimer

    - -

    libefp/qchem-qmefp-sp

    -

    EFP on mixed QM (water) and EFP (water + 2 * ammonia) system. An EFP-only calc performed first to test vales against q-chem.

    -
    • @@ -214,7 +214,7 @@

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     diff --git a/sphinxman/master/autodoc_testsuite_mrcc.html b/sphinxman/master/autodoc_testsuite_mrcc.html index 991dfebd2a7..b18e6223dca 100644 --- a/sphinxman/master/autodoc_testsuite_mrcc.html +++ b/sphinxman/master/autodoc_testsuite_mrcc.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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    -

    mrcc/rohf_ccsdt_q_

    -

    rohf ccsdt(q) using mrcc

    +

    mrcc/ccsd_t_

    +

    CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC.

    mrcc/optfreq

    CCSDT cc-pVDZ optimization and frequencies for the H2O molecule using MRCC

    @@ -139,11 +139,11 @@

    Navigation

    mrcc/ccsdt

    CCSDT cc-pVDZ energy for the H2O molecule using MRCC

    -

    mrcc/ccsdt_q_

    -

    CCSDT(Q) cc-pVDZ energy for the H2O molecule using MRCC. This example builds up from CCSD. First CCSD, then CCSDT, finally CCSDT(Q).

    +

    mrcc/rohf_ccsdt_q_

    +

    rohf ccsdt(q) using mrcc

    -

    mrcc/ccsd_t_

    -

    CCSD(T) cc-pVDZ geometry optimization for the H2O molecule using MRCC.

    +

    mrcc/ccsdt_q_

    +

    CCSDT(Q) cc-pVDZ energy for the H2O molecule using MRCC. This example builds up from CCSD. First CCSD, then CCSDT, finally CCSDT(Q).

    @@ -214,7 +214,7 @@

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     diff --git a/sphinxman/master/autodoc_testsuite_pcmsolver.html b/sphinxman/master/autodoc_testsuite_pcmsolver.html index 056f90473ff..5477b70f68e 100644 --- a/sphinxman/master/autodoc_testsuite_pcmsolver.html +++ b/sphinxman/master/autodoc_testsuite_pcmsolver.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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    -

    pcmsolver/dipole

    -

    dipole moment for HF and B3LYP in presence of perturbation updated B3LYP values due to new BraggSlater radii

    +

    pcmsolver/scf

    +

    pcm

    pcmsolver/tdscf

    PCM TDSCF Ref. values from lsdaton test case: opa_hf_H2O_noneq_pcmsolver.out

    +

    pcmsolver/uhf-tdscf

    +

    UHF PCM TDSCF

    + +

    pcmsolver/alpha

    +

    PCM dipole polarizabilities. Ref. values from lsdaton test case: static_alpha_hf_H2O_eq_pcmsolver.out

    + +

    pcmsolver/ccsd-pte

    +

    coupled-cluster with PCM

    + +

    pcmsolver/dipole

    +

    dipole moment for HF and B3LYP in presence of perturbation updated B3LYP values due to new BraggSlater radii

    +

    pcmsolver/ghost

    ghost atoms for the pcmsolver addon

    @@ -145,18 +157,6 @@

    Navigation

    pcmsolver/dft

    pcm updated totalenergy to new BraggSlater radii values

    -

    pcmsolver/scf

    -

    pcm

    - -

    pcmsolver/alpha

    -

    PCM dipole polarizabilities. Ref. values from lsdaton test case: static_alpha_hf_H2O_eq_pcmsolver.out

    - -

    pcmsolver/ccsd-pte

    -

    coupled-cluster with PCM

    - -

    pcmsolver/uhf-tdscf

    -

    UHF PCM TDSCF

    -
    • @@ -226,7 +226,7 @@

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     diff --git a/sphinxman/master/autodoc_testsuite_psi4numpy.html b/sphinxman/master/autodoc_testsuite_psi4numpy.html index 77813defd5b..542e9b8c9fd 100644 --- a/sphinxman/master/autodoc_testsuite_psi4numpy.html +++ b/sphinxman/master/autodoc_testsuite_psi4numpy.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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    -

    psi4numpy/rhf

    +

    psi4numpy/rhf-gradient

    +

    rhf gradient code

    + +

    psi4numpy/rhf

    A simple Psi 4 input script to compute a SCF reference using Psi4’s libJK

    +

    psi4numpy/dfmp2

    +

    A simple Psi 4 input script to compute MP2 from a RHF reference

    +

    psi4numpy/cphf

    Tests out the CG solver with CPHF Polarizabilities

    psi4numpy/rhf-hessian

    RHF Hessian code

    -

    psi4numpy/dfmp2

    -

    A simple Psi 4 input script to compute MP2 from a RHF reference

    - -

    psi4numpy/fci

    +

    psi4numpy/fci

    coded full CI vs. detci

    -

    psi4numpy/rhf-gradient

    -

    rhf gradient code

    - @@ -217,7 +217,7 @@

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     diff --git a/sphinxman/master/autodoc_testsuite_python.html b/sphinxman/master/autodoc_testsuite_python.html index 1542db1a6ea..45c0fb45b89 100644 --- a/sphinxman/master/autodoc_testsuite_python.html +++ b/sphinxman/master/autodoc_testsuite_python.html @@ -47,7 +47,7 @@ - + @@ -102,7 +102,7 @@

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    python/cc-amps

    API access to CCSD amplitudes

    -

    python/mints9

    -

    A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.

    - -

    python/3-index-transforms

    +

    python/3-index-transforms

    examine JK packing forms

    -

    python/mints13

    -

    test fragment decomposition + to/from_dict

    +

    python/cc54

    +

    CCSD dipole with user-specified basis set

    -

    python/curve

    -

    PsiAPI scanning a potential energy curve

    +

    python/mints2

    +

    A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.

    + +

    python/mints13

    +

    test fragment decomposition + to/from_dict

    python/databases

    PsiAPI energy example

    @@ -151,17 +151,17 @@

    Navigation

    python/mints14

    Check for correctness of ESP values. The ESP values are calculated using one or four threads The one thread values are checked against the four thread values. The one thread values are also checked against the reference values (1 thread values computed, when generating this test). Caution: The reference values are not obtained using an actual physical reference, but rather generated by Psi4 at one point in time.

    -

    python/mints2

    -

    A test of the basis specification. A benzene atom is defined using a ZMatrix containing dummy atoms and various basis sets are assigned to different atoms. The symmetry of the molecule is automatically lowered to account for the different basis sets.

    - -

    python/energy

    +

    python/energy

    PsiAPI energy example

    -

    python/pubchem

    +

    python/pubchem

    PsiAPI pubchem access

    -

    python/cc54

    -

    CCSD dipole with user-specified basis set

    +

    python/curve

    +

    PsiAPI scanning a potential energy curve

    + +

    python/mints9

    +

    A test of the basis specification. Various basis sets are specified outright and in blocks, both orbital and auxiliary. Constructs libmints BasisSet objects through the constructor that calls qcdb.BasisSet infrastructure. Checks that the resulting bases are of the right size and checks that symmetry of the Molecule observes the basis assignment to atoms.

    @@ -232,7 +232,7 @@

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    @@ -5210,10 +5360,10 @@

    Navigation

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    @@ -5229,9 +5379,8 @@

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    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + @@ -5514,82 +5514,7 @@

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    -

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    def2-tzvp

    +

    def2-tzvppd-ri

    5D/7F

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    Navigation

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    def2-tzvpp

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    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    def2-sv_p_

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    Navigation

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    def2-sv_p_-jkfit

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    Navigation

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    Navigation

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    +

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    +

    5D/7F

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    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    def2-qzvp

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    def2-tzvp

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    Navigation

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    def2-svp-ri

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    + + + + + + + + + + + + + + + + @@ -9272,7 +9272,7 @@

    Navigation

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    @@ -9347,7 +9347,7 @@

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    + + + + + + + + + + + + + + + + + + + + + + + + @@ -9422,7 +9422,7 @@

    Navigation

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    cc-pvdz-f12-optri

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    Navigation

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    cc-pvdz-canonical

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    Navigation

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    @@ -9722,20 +9722,20 @@

    Navigation

    -

    cc-pvdz-jkfit

    +

    cc-pvdz

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    +

    Kr

    + + @@ -10152,7 +10171,29 @@

    Navigation

    + +

    cc-pcv_dpd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

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    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

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    Al

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    P

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    S

    +

    Cl

    +

    Ar

    +

    Ca

    @@ -10171,21 +10212,55 @@

    Navigation

    - -

    cc-pv_dpd_z-jkfit

    -

    5D/7F

    -

    H

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    cc-pv_dpd_z-ri

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

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    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -10247,7 +10322,7 @@

    Navigation

    -

    cc-pv_dpd_z-ri

    +

    cc-pwcv_dpd_z

    5D/7F

    H

    He

    @@ -10279,12 +10354,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -10322,7 +10397,7 @@

    Navigation

    -

    cc-pwcv_dpd_z

    +

    cc-pwcv_dpd_z-ri

    5D/7F

    H

    He

    @@ -10397,20 +10472,20 @@

    Navigation

    -

    cc-pcv_dpd_z

    +

    cc-pv_dpd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

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    Ne

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    Na

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    Mg

    + +

    Al

    Si

    P

    @@ -10418,12 +10493,6 @@

    Navigation

    Cl

    Ar

    -

    Ca

    - - - - - @@ -10435,6 +10504,12 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -10472,7 +10547,7 @@

    Navigation

    -

    cc-pv_dpd_z

    +

    aug-cc-pcvdz-dk

    5D/7F

    H

    He

    @@ -10493,23 +10568,23 @@

    Navigation

    Cl

    Ar

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + + @@ -10547,7 +10622,7 @@

    Navigation

    -

    aug-cc-pvdz-dk

    +

    aug-cc-pwcvdz

    5D/7F

    H

    He

    @@ -10569,22 +10644,6 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

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    Cu

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    Zn

    -

    Ga

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    Ge

    -

    As

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    Se

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    Br

    -

    Kr

    @@ -10621,27 +10680,11 @@

    Navigation

    - -

    aug-cc-pvdz-jkfit

    -

    5D/7F

    -

    H

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -10653,7 +10696,39 @@

    Navigation

    + +

    aug-cc-pvdz

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    Ga

    Ge

    As

    @@ -10697,20 +10772,20 @@

    Navigation

    -

    aug-cc-pvdzp-ri

    +

    aug-cc-pcvdz

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

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    +

    Mg

    Al

    Si

    P

    @@ -10729,12 +10804,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -10772,7 +10847,7 @@

    Navigation

    -

    aug-cc-pwcvdz

    +

    aug-cc-pvdz-dk

    5D/7F

    H

    He

    @@ -10794,22 +10869,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -10847,20 +10922,20 @@

    Navigation

    -

    aug-cc-pcvdz-dk

    +

    aug-cc-pvdz-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -10879,12 +10954,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -10922,7 +10997,7 @@

    Navigation

    -

    aug-cc-pcvdz

    +

    aug-cc-pvdz-dual

    5D/7F

    H

    He

    @@ -10997,20 +11072,20 @@

    Navigation

    -

    aug-cc-pvdzp

    +

    aug-cc-pvdzp-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -11072,7 +11147,7 @@

    Navigation

    -

    aug-cc-pvdzp-jkfit

    +

    aug-cc-pvdzp-jkfit

    5D/7F

    H

    @@ -11147,7 +11222,7 @@

    Navigation

    -

    aug-cc-pvdz-optri

    +

    aug-cc-pvdz-optri

    5D/7F

    H

    He

    @@ -11222,7 +11297,7 @@

    Navigation

    -

    aug-cc-pvdz-ri

    +

    aug-cc-pvdz-ri

    5D/7F

    H

    He

    @@ -11297,7 +11372,7 @@

    Navigation

    -

    aug-cc-pwcvdz-ri

    +

    aug-cc-pwcvdz-ri

    5D/7F

    H

    He

    @@ -11372,82 +11447,7 @@

    Navigation

    -

    aug-cc-pvdz

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

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    O

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    F

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    Ne

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    Na

    -

    Mg

    -

    Al

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    Si

    -

    P

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    S

    -

    Cl

    -

    Ar

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    Cr

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    Mn

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    Fe

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    Co

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    Ni

    -

    Cu

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    Zn

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    Ga

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    Ge

    -

    As

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    Se

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    Br

    -

    Kr

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    aug-cc-pvdz-dual

    +

    aug-cc-pvdzp

    5D/7F

    H

    He

    @@ -11479,12 +11479,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

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    As

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    Se

    +

    Br

    +

    Kr

    @@ -11522,10 +11522,10 @@

    Navigation

    -

    aug-cc-pv_dpd_z-ri

    +

    aug-cc-pv_dpd_z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -11672,10 +11672,10 @@

    Navigation

    -

    aug-cc-pv_dpd_z-jkfit

    +

    aug-cc-pv_dpd_z-ri

    5D/7F

    H

    - +

    He

    B

    @@ -11747,20 +11747,20 @@

    Navigation

    -

    aug-cc-pwcv_dpd_z-ri

    +

    aug-cc-pcv_dpd_z

    5D/7F

    H

    He

    - - +

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    Be

    B

    C

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    +

    Mg

    Al

    Si

    P

    @@ -11897,20 +11897,20 @@

    Navigation

    -

    aug-cc-pcv_dpd_z

    +

    aug-cc-pwcv_dpd_z-ri

    5D/7F

    H

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    -

    Be

    + +

    B

    C

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    Mg

    + +

    Al

    Si

    P

    @@ -11972,7 +11972,7 @@

    Navigation

    -

    d-aug-cc-pcvdz

    +

    d-aug-cc-pwcvdz

    5D/7F

    H

    He

    @@ -12047,7 +12047,7 @@

    Navigation

    -

    d-aug-cc-pwcvdz

    +

    d-aug-cc-pcvdz

    5D/7F

    H

    He

    @@ -12197,7 +12197,7 @@

    Navigation

    -

    heavy-aug-cc-pcvdz

    +

    heavy-aug-cc-pwcvdz

    5D/7F

    H

    He

    @@ -12272,7 +12272,82 @@

    Navigation

    -

    heavy-aug-cc-pvdz-jkfit

    +

    heavy-aug-cc-pvdz

    +

    5D/7F

    +

    H

    +

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    Li

    +

    Be

    +

    B

    +

    C

    +

    N

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    O

    +

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    Ne

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    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    heavy-aug-cc-pvdz-jkfit

    5D/7F

    H

    @@ -12347,20 +12422,20 @@

    Navigation

    -

    heavy-aug-cc-pvdz

    +

    heavy-aug-cc-pvdz-ri

    5D/7F

    H

    He

    -

    Li

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    Be

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    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -12369,16 +12444,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + +

    Ga

    Ge

    As

    @@ -12422,20 +12497,20 @@

    Navigation

    -

    heavy-aug-cc-pwcvdz-ri

    +

    heavy-aug-cc-pcvdz

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

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    +

    Mg

    Al

    Si

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    @@ -12497,20 +12572,20 @@

    Navigation

    -

    heavy-aug-cc-pwcvdz

    +

    heavy-aug-cc-pwcvdz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -12572,7 +12647,7 @@

    Navigation

    -

    heavy-aug-cc-pcvdz-dk

    +

    heavy-aug-cc-pcvdz-dk

    5D/7F

    H

    He

    @@ -12647,7 +12722,7 @@

    Navigation

    -

    heavy-aug-cc-pvdz-dk

    +

    heavy-aug-cc-pvdz-dk

    5D/7F

    H

    He

    @@ -12722,20 +12797,20 @@

    Navigation

    -

    heavy-aug-cc-pvdz-ri

    +

    heavy-aug-cc-pwcv_dpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

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    Na

    +

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    Al

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    P

    @@ -12754,12 +12829,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -12797,7 +12872,7 @@

    Navigation

    -

    heavy-aug-cc-pv_dpd_z-jkfit

    +

    heavy-aug-cc-pv_dpd_z-jkfit

    5D/7F

    H

    @@ -12872,20 +12947,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv_dpd_z-ri

    +

    heavy-aug-cc-pv_dpd_z

    5D/7F

    H

    He

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    +

    Be

    B

    C

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    F

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -12894,6 +12969,47 @@

    Navigation

    Ar

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + + + + + + + + + + + + + + + + + + + + + + @@ -12905,6 +13021,30 @@

    Navigation

    + +

    heavy-aug-cc-pv_dpd_z-ri

    +

    5D/7F

    +

    H

    +

    He

    + + +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    + + +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + @@ -12914,6 +13054,16 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + @@ -13022,20 +13172,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv_dpd_z

    +

    heavy-aug-cc-pwcv_dpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -13097,20 +13247,20 @@

    Navigation

    -

    heavy-aug-cc-pv_dpd_z

    +

    jun-cc-pvdz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -13119,16 +13269,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + +

    Ga

    Ge

    As

    @@ -13172,7 +13322,7 @@

    Navigation

    -

    heavy-aug-cc-pv_dpd_z-ri

    +

    jun-cc-pwcvdz-ri

    5D/7F

    H

    He

    @@ -13204,12 +13354,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -13247,10 +13397,10 @@

    Navigation

    -

    jun-cc-pvdz-ri

    +

    jun-cc-pvdz-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -13322,20 +13472,20 @@

    Navigation

    -

    jun-cc-pvdz-jkfit

    +

    jun-cc-pvdz

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -13397,20 +13547,20 @@

    Navigation

    -

    jun-cc-pwcvdz-ri

    +

    jun-cc-pcvdz

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -13547,7 +13697,7 @@

    Navigation

    -

    jun-cc-pcvdz

    +

    jun-cc-pwcv_dpd_z

    5D/7F

    H

    He

    @@ -13622,20 +13772,20 @@

    Navigation

    -

    jun-cc-pvdz

    +

    jun-cc-pv_dpd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -13697,20 +13847,20 @@

    Navigation

    -

    jun-cc-pwcv_dpd_z

    +

    jun-cc-pv_dpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -13729,12 +13879,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -13847,10 +13997,10 @@

    Navigation

    -

    jun-cc-pv_dpd_z-jkfit

    +

    jun-cc-pwcv_dpd_z-ri

    5D/7F

    H

    - +

    He

    B

    @@ -13879,12 +14029,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -13922,20 +14072,20 @@

    Navigation

    -

    jun-cc-pwcv_dpd_z-ri

    +

    jun-cc-pv_dpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -13954,6 +14104,12 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -13990,33 +14146,33 @@

    Navigation

    + + + + + + + + + + + + + + + + + + + + + - -

    jun-cc-pv_dpd_z

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -14029,12 +14185,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -14072,20 +14222,24 @@

    Navigation

    -

    jun-cc-pv_dpd_z-ri

    +

    Dunning T-zeta

    + + + +

    cc-pvtz-dk

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

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    P

    @@ -14094,16 +14248,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

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    Co

    +

    Ni

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    +

    Zn

    Ga

    Ge

    As

    @@ -14147,17 +14301,38 @@

    Navigation

    - - - - - - - - - +

    cc-pwcvtz

    +

    5D/7F

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    He

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    B

    +

    C

    +

    N

    +

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    V

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    Cr

    +

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    +

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    +

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    @@ -14200,33 +14375,8 @@

    Navigation

    - - - - - - - - - - - - - - - - - - - - - - -

    Dunning T-zeta

    - - -

    cc-pcvtz

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    5D/7F

    H

    He

    @@ -14247,7 +14397,7 @@

    Navigation

    Cl

    Ar

    -

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    + @@ -14301,20 +14451,20 @@

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    -

    cc-pwcvtz-ri

    +

    cc-pvtz-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

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    Ne

    -

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    -

    Mg

    + +

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    Si

    P

    @@ -14333,12 +14483,12 @@

    Navigation

    - - - - - - +

    Ga

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    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -14376,8 +14526,8 @@

    Navigation

    -

    cc-pvtz

    -

    5D/7F

    +

    cc-pvtz-minao

    +

    H

    He

    Li

    @@ -14396,7 +14546,7 @@

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    S

    Cl

    Ar

    - +

    K

    Ca

    Sc

    Ti

    @@ -14451,7 +14601,7 @@

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    -

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    5D/7F

    H

    @@ -14526,7 +14676,7 @@

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    -

    cc-pcvtz-f12

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    cc-pvtz-f12

    5D/7F

    H

    He

    @@ -14601,26 +14751,8 @@

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    cc-pcvtz-dk

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    cc-pwcvtz-dk

    5D/7F

    -

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    -

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    -

    B

    -

    C

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    -

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    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -14641,6 +14773,24 @@

    Navigation

    +

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    +

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    +

    V

    +

    Cr

    +

    Mn

    +

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    +

    Cu

    +

    Zn

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    Navigation

    -

    cc-pvtz-ri

    +

    cc-pcvtz

    5D/7F

    H

    He

    @@ -14697,6 +14847,12 @@

    Navigation

    Cl

    Ar

    +

    Ca

    + + + + + @@ -14708,12 +14864,6 @@

    Navigation

    -

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    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -14751,7 +14901,7 @@

    Navigation

    -

    cc-pvtz-f12-optri

    +

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    5D/7F

    H

    @@ -14826,7 +14976,7 @@

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    -

    cc-pvtz-f12

    +

    cc-pwcvtz-ri

    5D/7F

    H

    He

    @@ -14901,7 +15051,7 @@

    Navigation

    -

    cc-pvtz-dual

    +

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    5D/7F

    H

    He

    @@ -14922,23 +15072,23 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - - - - - - - +

    Ca

    +

    Sc

    +

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    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -14976,8 +15126,8 @@

    Navigation

    -

    cc-pvtz-minao

    - +

    cc-pcvtz-dk

    +

    5D/7F

    H

    He

    Li

    @@ -14996,24 +15146,24 @@

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    S

    Cl

    Ar

    -

    K

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

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    -

    Mn

    -

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    -

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    -

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    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + + + @@ -15051,7 +15201,7 @@

    Navigation

    -

    cc-pwcvtz

    +

    cc-pvtz-dual

    5D/7F

    H

    He

    @@ -15073,16 +15223,6 @@

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    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

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    -

    Ni

    -

    Cu

    -

    Zn

    @@ -15125,21 +15265,31 @@

    Navigation

    - -

    cc-pvtz-jkfit

    -

    5D/7F

    -

    H

    + + + + + + + + +

    cc-pvtz-ri

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -15201,13 +15351,26 @@

    Navigation

    -

    cc-pwcvtz-dk

    +

    cc-pv_tpd_z-jkfit

    5D/7F

    +

    H

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -15220,25 +15383,12 @@

    Navigation

    - - - -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -15276,7 +15426,7 @@

    Navigation

    -

    cc-pvtz-dk

    +

    cc-pwcv_tpd_z

    5D/7F

    H

    He

    @@ -15308,12 +15458,12 @@

    Navigation

    Ni

    Cu

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -15351,7 +15501,7 @@

    Navigation

    -

    cc-pv_tpd_z-ri

    +

    cc-pcv_tpd_z

    5D/7F

    H

    He

    @@ -15372,6 +15522,25 @@

    Navigation

    Cl

    Ar

    +

    Ca

    + + + + + + + + + + + + + + + + + + @@ -15383,6 +15552,62 @@

    Navigation

    + + + + + + + + + + + + + + + + + + + + + + + + +

    cc-pv_tpd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    Ga

    Ge

    As

    @@ -15426,7 +15651,7 @@

    Navigation

    -

    cc-pcv_tpd_z

    +

    cc-pwcv_tpd_z-ri

    5D/7F

    H

    He

    @@ -15447,7 +15672,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    + @@ -15501,7 +15726,7 @@

    Navigation

    -

    cc-pwcv_tpd_z-ri

    +

    cc-pv_tpd_z-ri

    5D/7F

    H

    He

    @@ -15533,12 +15758,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -15576,20 +15801,20 @@

    Navigation

    -

    cc-pwcv_tpd_z

    +

    aug-cc-pwcvtz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -15598,16 +15823,16 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    + + + + + + + + + + @@ -15651,7 +15876,7 @@

    Navigation

    -

    cc-pv_tpd_z

    +

    aug-cc-pvtz-dk

    5D/7F

    H

    He

    @@ -15672,7 +15897,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    +

    Sc

    Ti

    V

    @@ -15726,20 +15951,20 @@

    Navigation

    -

    cc-pv_tpd_z-jkfit

    +

    aug-cc-pvtz-dual

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -15758,12 +15983,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -15801,27 +16026,13 @@

    Navigation

    -

    aug-cc-pvtz-jkfit

    +

    aug-cc-pwcvtz-dk

    5D/7F

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    H

    -

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    C

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    N

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    O

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    F

    -

    Ne

    -

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    -

    P

    -

    S

    -

    Cl

    -

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    - @@ -15833,16 +16044,20 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -15875,9 +16090,6 @@

    Navigation

    - -

    aug-cc-pwcvtz-dk

    -

    5D/7F

    @@ -15888,32 +16100,45 @@

    Navigation

    + +

    aug-cc-pvtz-ri

    +

    5D/7F

    +

    H

    +

    He

    +

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    +

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    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Al

    +

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    +

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    +

    S

    +

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    +

    Ar

    -

    Sc

    -

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    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    +

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    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -15951,10 +16176,10 @@

    Navigation

    -

    aug-cc-pvtz-ri

    +

    aug-cc-pvtz-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -16026,7 +16251,7 @@

    Navigation

    -

    aug-cc-pwcvtz

    +

    aug-cc-pvtz

    5D/7F

    H

    He

    @@ -16058,12 +16283,12 @@

    Navigation

    Ni

    Cu

    Zn

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -16101,7 +16326,7 @@

    Navigation

    -

    aug-cc-pcvtz

    +

    aug-cc-pcvtz

    5D/7F

    H

    He

    @@ -16176,7 +16401,7 @@

    Navigation

    -

    aug-cc-pvtz-dk

    +

    aug-cc-pcvtz-dk

    5D/7F

    H

    He

    @@ -16198,22 +16423,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -16251,7 +16476,7 @@

    Navigation

    -

    aug-cc-pcvtz-dk

    +

    aug-cc-pwcvtz

    5D/7F

    H

    He

    @@ -16273,16 +16498,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -16326,20 +16551,20 @@

    Navigation

    -

    aug-cc-pvtz

    +

    aug-cc-pvtz-optri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -16348,22 +16573,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -16401,20 +16626,20 @@

    Navigation

    -

    aug-cc-pvtz-dual

    +

    aug-cc-pv_tpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -16433,12 +16658,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -16476,20 +16701,20 @@

    Navigation

    -

    aug-cc-pwcvtz-ri

    +

    aug-cc-pv_tpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -16498,22 +16723,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -16551,20 +16776,20 @@

    Navigation

    -

    aug-cc-pvtz-optri

    +

    aug-cc-pcv_tpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -16626,7 +16851,7 @@

    Navigation

    -

    aug-cc-pv_tpd_z-ri

    +

    aug-cc-pwcv_tpd_z-ri

    5D/7F

    H

    He

    @@ -16658,12 +16883,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -16701,7 +16926,7 @@

    Navigation

    -

    aug-cc-pv_tpd_z-jkfit

    +

    aug-cc-pv_tpd_z-jkfit

    5D/7F

    H

    @@ -16776,7 +17001,7 @@

    Navigation

    -

    aug-cc-pwcv_tpd_z

    +

    aug-cc-pwcv_tpd_z

    5D/7F

    H

    He

    @@ -16851,26 +17076,26 @@

    Navigation

    -

    aug-cc-pcv_tpd_z

    +

    d-aug-cc-pcvtz

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + + + @@ -16926,7 +17151,7 @@

    Navigation

    -

    aug-cc-pwcv_tpd_z-ri

    +

    d-aug-cc-pwcvtz

    5D/7F

    H

    He

    @@ -16940,12 +17165,12 @@

    Navigation

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + @@ -17001,44 +17226,20 @@

    Navigation

    -

    aug-cc-pv_tpd_z

    +

    d-aug-cc-pvtz

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -17075,19 +17276,8 @@

    Navigation

    - -

    d-aug-cc-pwcvtz

    -

    5D/7F

    -

    H

    -

    He

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    @@ -17110,6 +17300,41 @@

    Navigation

    + +

    heavy-aug-cc-pvtz-dual

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + + + + + @@ -17151,20 +17376,44 @@

    Navigation

    -

    d-aug-cc-pvtz

    +

    heavy-aug-cc-pvtz-dk

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

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    +

    P

    +

    S

    +

    Cl

    +

    Ar

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -17201,6 +17450,30 @@

    Navigation

    + +

    heavy-aug-cc-pcvtz

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + @@ -17225,19 +17498,8 @@

    Navigation

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    d-aug-cc-pcvtz

    -

    5D/7F

    -

    H

    -

    He

    -

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    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    @@ -17263,6 +17525,44 @@

    Navigation

    + +

    heavy-aug-cc-pwcvtz-dk

    +

    5D/7F

    +

    H

    +

    He

    + + + + + + + + + + + + + + + + + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    + + + + + @@ -17301,20 +17601,20 @@

    Navigation

    -

    heavy-aug-cc-pcvtz

    +

    heavy-aug-cc-pvtz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -17333,12 +17633,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -17376,20 +17676,20 @@

    Navigation

    -

    heavy-aug-cc-pvtz-dk

    +

    heavy-aug-cc-pwcvtz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -17398,22 +17698,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -17451,10 +17751,10 @@

    Navigation

    -

    heavy-aug-cc-pvtz-ri

    +

    heavy-aug-cc-pvtz-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -17526,7 +17826,7 @@

    Navigation

    -

    heavy-aug-cc-pvtz-dual

    +

    heavy-aug-cc-pvtz

    5D/7F

    H

    He

    @@ -17548,22 +17848,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -17601,10 +17901,26 @@

    Navigation

    -

    heavy-aug-cc-pwcvtz-dk

    +

    heavy-aug-cc-pcvtz-dk

    5D/7F

    H

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

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    S

    +

    Cl

    +

    Ar

    @@ -17623,22 +17939,6 @@

    Navigation

    -

    Sc

    -

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    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    - - - - - - @@ -17676,7 +17976,7 @@

    Navigation

    -

    heavy-aug-cc-pvtz

    +

    heavy-aug-cc-pwcvtz

    5D/7F

    H

    He

    @@ -17708,12 +18008,12 @@

    Navigation

    Ni

    Cu

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -17751,82 +18051,7 @@

    Navigation

    -

    heavy-aug-cc-pcvtz-dk

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

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    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

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    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    heavy-aug-cc-pwcvtz

    +

    heavy-aug-cc-pv_tpd_z

    5D/7F

    H

    He

    @@ -17858,12 +18083,12 @@

    Navigation

    Ni

    Cu

    Zn

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -17901,7 +18126,7 @@

    Navigation

    -

    heavy-aug-cc-pvtz-jkfit

    +

    heavy-aug-cc-pv_tpd_z-jkfit

    5D/7F

    H

    @@ -17976,7 +18201,7 @@

    Navigation

    -

    heavy-aug-cc-pwcvtz-ri

    +

    heavy-aug-cc-pv_tpd_z-ri

    5D/7F

    H

    He

    @@ -18008,12 +18233,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -18051,7 +18276,7 @@

    Navigation

    -

    heavy-aug-cc-pwcv_tpd_z

    +

    heavy-aug-cc-pwcv_tpd_z

    5D/7F

    H

    He

    @@ -18126,7 +18351,7 @@

    Navigation

    -

    heavy-aug-cc-pcv_tpd_z

    +

    heavy-aug-cc-pcv_tpd_z

    5D/7F

    H

    He

    @@ -18201,7 +18426,7 @@

    Navigation

    -

    heavy-aug-cc-pwcv_tpd_z-ri

    +

    heavy-aug-cc-pwcv_tpd_z-ri

    5D/7F

    H

    He

    @@ -18276,7 +18501,7 @@

    Navigation

    -

    heavy-aug-cc-pv_tpd_z-jkfit

    +

    jun-cc-pvtz-jkfit

    5D/7F

    H

    @@ -18351,7 +18576,7 @@

    Navigation

    -

    heavy-aug-cc-pv_tpd_z-ri

    +

    jun-cc-pwcvtz-ri

    5D/7F

    H

    He

    @@ -18383,31 +18608,6 @@

    Navigation

    -

    Ga

    -

    Ge

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    Kr

    - - - - - - - - - - - - - - - - - - - @@ -18425,56 +18625,6 @@

    Navigation

    - -

    heavy-aug-cc-pv_tpd_z

    -

    5D/7F

    -

    H

    -

    He

    -

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    Be

    -

    B

    -

    C

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    O

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    F

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    Ne

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    Na

    -

    Mg

    -

    Al

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    Si

    -

    P

    -

    S

    -

    Cl

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    Ar

    - - -

    Sc

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    Ti

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    V

    -

    Cr

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    Mn

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    Fe

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    Co

    -

    Ni

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    Cu

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    Zn

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    Ga

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    Ge

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    -

    Kr

    - - - - - - - - - - - @@ -18501,20 +18651,20 @@

    Navigation

    -

    jun-cc-pvtz-jkfit

    +

    jun-cc-pvtz

    5D/7F

    H

    - - - +

    He

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    Be

    B

    C

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -18801,10 +18951,10 @@

    Navigation

    -

    jun-cc-pwcvtz-ri

    +

    jun-cc-pv_tpd_z-jkfit

    5D/7F

    H

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    @@ -18833,12 +18983,12 @@

    Navigation

    - - - - - - +

    Ga

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    Se

    +

    Br

    +

    Kr

    @@ -18876,7 +19026,7 @@

    Navigation

    -

    jun-cc-pvtz

    +

    jun-cc-pwcv_tpd_z

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    H

    He

    @@ -18908,12 +19058,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

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    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -18951,20 +19101,20 @@

    Navigation

    -

    jun-cc-pwcv_tpd_z-ri

    +

    jun-cc-pcv_tpd_z

    5D/7F

    H

    He

    - - +

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    +

    Be

    B

    C

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    +

    Mg

    Al

    Si

    P

    @@ -19026,20 +19176,20 @@

    Navigation

    -

    jun-cc-pwcv_tpd_z

    +

    jun-cc-pv_tpd_z-ri

    5D/7F

    H

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    -

    Be

    + +

    B

    C

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    Na

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    Mg

    + +

    Al

    Si

    P

    @@ -19058,12 +19208,12 @@

    Navigation

    - - - - - - +

    Ga

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    Ge

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    +

    Br

    +

    Kr

    @@ -19101,7 +19251,7 @@

    Navigation

    -

    jun-cc-pv_tpd_z-ri

    +

    jun-cc-pwcv_tpd_z-ri

    5D/7F

    H

    He

    @@ -19133,12 +19283,12 @@

    Navigation

    -

    Ga

    -

    Ge

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    As

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    Se

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    Br

    -

    Kr

    + + + + + + @@ -19251,7 +19401,7 @@

    Navigation

    -

    jun-cc-pcv_tpd_z

    +

    may-cc-pwcvtz

    5D/7F

    H

    He

    @@ -19326,7 +19476,7 @@

    Navigation

    -

    jun-cc-pv_tpd_z-jkfit

    +

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    5D/7F

    H

    @@ -19401,7 +19551,7 @@

    Navigation

    -

    may-cc-pwcvtz

    +

    may-cc-pvtz

    5D/7F

    H

    He

    @@ -19433,12 +19583,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

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    Se

    +

    Br

    +

    Kr

    @@ -19476,20 +19626,20 @@

    Navigation

    -

    may-cc-pvtz

    +

    may-cc-pwcvtz-ri

    5D/7F

    H

    He

    -

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    -

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    + +

    B

    C

    N

    O

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    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -19508,12 +19658,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -19551,20 +19701,20 @@

    Navigation

    -

    may-cc-pwcvtz-ri

    +

    may-cc-pcvtz

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -19626,20 +19776,20 @@

    Navigation

    -

    may-cc-pcvtz

    +

    may-cc-pvtz-ri

    5D/7F

    H

    He

    -

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    -

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    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -19658,12 +19808,12 @@

    Navigation

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    Ga

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    Ge

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    +

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    +

    Br

    +

    Kr

    @@ -19701,20 +19851,20 @@

    Navigation

    -

    may-cc-pvtz-jkfit

    +

    may-cc-pwcv_tpd_z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

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    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -19733,12 +19883,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -19776,10 +19926,10 @@

    Navigation

    -

    may-cc-pvtz-ri

    +

    may-cc-pv_tpd_z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -19851,20 +20001,20 @@

    Navigation

    -

    may-cc-pv_tpd_z-ri

    +

    may-cc-pv_tpd_z

    5D/7F

    H

    He

    - - +

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    +

    Be

    B

    C

    N

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    F

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    Na

    +

    Mg

    Al

    Si

    P

    @@ -19926,20 +20076,20 @@

    Navigation

    -

    may-cc-pv_tpd_z-jkfit

    +

    may-cc-pcv_tpd_z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -19958,12 +20108,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -20001,20 +20151,20 @@

    Navigation

    -

    may-cc-pwcv_tpd_z

    +

    may-cc-pv_tpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -20033,12 +20183,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -20076,20 +20226,20 @@

    Navigation

    -

    may-cc-pcv_tpd_z

    +

    may-cc-pwcv_tpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -20151,26 +20301,26 @@

    Navigation

    -

    may-cc-pwcv_tpd_z-ri

    -

    5D/7F

    -

    H

    -

    He

    + + + + + + + + + + + + + + + + -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -20226,7 +20376,11 @@

    Navigation

    -

    may-cc-pv_tpd_z

    +

    Dunning Q-zeta

    + + + +

    cc-pwcvqz

    5D/7F

    H

    He

    @@ -20248,9 +20402,22 @@

    Navigation

    Ar

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    + +

    Br

    + @@ -20258,12 +20425,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -20293,6 +20454,20 @@

    Navigation

    + +

    cc-pwcvqz-dk

    +

    5D/7F

    + + + + + + + + + + + @@ -20300,8 +20475,18 @@

    Navigation

    - - + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -20344,6 +20529,49 @@

    Navigation

    + +

    cc-pwcvqz-ri

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + + + + + + + + + + + + + @@ -20375,15 +20603,12 @@

    Navigation

    - -

    Dunning Q-zeta

    - -

    cc-pcvqz

    +

    cc-pcvqz-f12-optri

    5D/7F

    H

    -

    He

    +

    Li

    Be

    B

    @@ -20401,7 +20626,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    + @@ -20455,7 +20680,7 @@

    Navigation

    -

    cc-pvqz-dk

    +

    cc-pvqz-f12

    5D/7F

    H

    He

    @@ -20477,22 +20702,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -20530,10 +20755,10 @@

    Navigation

    -

    cc-pvqz

    +

    cc-pvqz-f12-optri

    5D/7F

    H

    -

    He

    +

    Li

    Be

    B

    @@ -20551,23 +20776,23 @@

    Navigation

    Cl

    Ar

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + + @@ -20605,7 +20830,7 @@

    Navigation

    -

    cc-pvqz-f12

    +

    cc-pcvqz

    5D/7F

    H

    He

    @@ -20626,7 +20851,7 @@

    Navigation

    Cl

    Ar

    - +

    Ca

    @@ -20680,10 +20905,10 @@

    Navigation

    -

    cc-pvqz-f12-optri

    +

    cc-pcvqz-dk

    5D/7F

    H

    - +

    He

    Li

    Be

    B

    @@ -20755,20 +20980,20 @@

    Navigation

    -

    cc-pvqz-jkfit

    +

    cc-pvqz-ri

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -20830,7 +21055,7 @@

    Navigation

    -

    cc-pvqz-dual

    +

    cc-pvqz-dk

    5D/7F

    H

    He

    @@ -20852,22 +21077,22 @@

    Navigation

    Ar

    - - - - - - - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -20905,20 +21130,20 @@

    Navigation

    -

    cc-pcvqz-f12

    +

    cc-pvqz-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -20937,12 +21162,12 @@

    Navigation

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    cc-pv_qpd_z-ri

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    Navigation

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    @@ -22105,50 +22330,50 @@

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    @@ -22212,12 +22437,12 @@

    Navigation

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    Navigation

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    @@ -22802,22 +23027,22 @@

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    aug-cc-pv_qpd_z

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    @@ -23037,14 +23221,6 @@

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    Navigation

    + +

    d-aug-cc-pwcvqz

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    5D/7F

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    d-aug-cc-pwcvqz

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    5D/7F

    H

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    @@ -23230,43 +23380,43 @@

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    -

    d-aug-cc-pcvqz

    +

    heavy-aug-cc-pwcvqz

    5D/7F

    H

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    Be

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    - - - - - - - - - - - - - - - - - - - +

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    @@ -23305,7 +23455,7 @@

    Navigation

    -

    d-aug-cc-pvqz

    +

    heavy-aug-cc-pwcvqz-ri

    5D/7F

    H

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    @@ -23319,12 +23469,12 @@

    Navigation

    Ne

    - - - - - - +

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    +

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    P

    +

    S

    +

    Cl

    +

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    @@ -23380,7 +23530,7 @@

    Navigation

    -

    heavy-aug-cc-pwcvqz

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    heavy-aug-cc-pcvqz-dk

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    -

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    -

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    Cr

    -

    Mn

    -

    Fe

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    -

    Ni

    -

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    + + + + + + + + + + + @@ -23605,20 +23755,20 @@

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    -

    heavy-aug-cc-pvqz-ri

    +

    heavy-aug-cc-pvqz-dk

    5D/7F

    H

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    @@ -23627,16 +23777,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

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    +

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    Cr

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    Co

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    Ga

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    @@ -23680,20 +23830,20 @@

    Navigation

    -

    heavy-aug-cc-pvqz-jkfit

    +

    heavy-aug-cc-pvqz-dual

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    H

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    Be

    B

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    +

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    @@ -23712,12 +23862,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

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    Br

    -

    Kr

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    Navigation

    -

    heavy-aug-cc-pcvqz-dk

    +

    heavy-aug-cc-pvqz-ri

    5D/7F

    H

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    Li

    -

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    B

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    Mg

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    @@ -23862,12 +24012,12 @@

    Navigation

    - - - - - - +

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    @@ -23905,10 +24055,10 @@

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    -

    heavy-aug-cc-pwcvqz-ri

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    @@ -23937,12 +24087,12 @@

    Navigation

    - - - - - - +

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    @@ -23980,7 +24130,7 @@

    Navigation

    -

    heavy-aug-cc-pvqz-dk

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    Ar

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    + + + + + + + + + + + + + + + + @@ -24055,7 +24205,7 @@

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    heavy-aug-cc-pvqz-dual

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    H

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    @@ -24077,10 +24227,21 @@

    Navigation

    Ar

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    +

    Br

    @@ -24118,6 +24279,70 @@

    Navigation

    + +

    heavy-aug-cc-pv_qpd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

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    O

    +

    F

    +

    Ne

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    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

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    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + + + + + + + + + + + + + + + + + + + + + + @@ -24130,10 +24355,10 @@

    Navigation

    -

    heavy-aug-cc-pv_qpd_z-ri

    +

    heavy-aug-cc-pv_qpd_z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -24205,7 +24430,7 @@

    Navigation

    -

    heavy-aug-cc-pwcv_qpd_z-ri

    +

    heavy-aug-cc-pwcv_qpd_z-ri

    5D/7F

    H

    He

    @@ -24280,7 +24505,82 @@

    Navigation

    -

    heavy-aug-cc-pcv_qpd_z

    +

    heavy-aug-cc-pv_qpd_z-ri

    +

    5D/7F

    +

    H

    +

    He

    + + +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    + + +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + + + +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    jun-cc-pwcvqz

    5D/7F

    H

    He

    @@ -24316,7 +24616,7 @@

    Navigation

    - +

    Br

    @@ -24355,10 +24655,10 @@

    Navigation

    -

    heavy-aug-cc-pv_qpd_z-jkfit

    +

    jun-cc-pwcvqz-ri

    5D/7F

    H

    - +

    He

    B

    @@ -24387,12 +24687,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -24430,7 +24730,7 @@

    Navigation

    -

    heavy-aug-cc-pv_qpd_z

    +

    jun-cc-pcvqz

    5D/7F

    H

    He

    @@ -24452,22 +24752,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -24505,20 +24805,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv_qpd_z

    +

    jun-cc-pvqz-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

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    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -24527,27 +24827,27 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Br

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + + @@ -24580,7 +24880,7 @@

    Navigation

    -

    jun-cc-pwcvqz-ri

    +

    jun-cc-pvqz-ri

    5D/7F

    H

    He

    @@ -24612,6 +24912,12 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -24648,6 +24954,75 @@

    Navigation

    + +

    jun-cc-pvqz

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + + + +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + @@ -24655,7 +25030,7 @@

    Navigation

    -

    jun-cc-pwcvqz

    +

    jun-cc-pwcv_qpd_z

    5D/7F

    H

    He

    @@ -24730,20 +25105,20 @@

    Navigation

    -

    jun-cc-pcvqz

    +

    jun-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -24762,12 +25137,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -24805,7 +25180,7 @@

    Navigation

    -

    jun-cc-pvqz

    +

    jun-cc-pv_qpd_z

    5D/7F

    H

    He

    @@ -24880,10 +25255,10 @@

    Navigation

    -

    jun-cc-pvqz-jkfit

    +

    jun-cc-pwcv_qpd_z-ri

    5D/7F

    H

    - +

    He

    B

    @@ -24912,12 +25287,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -24955,10 +25330,10 @@

    Navigation

    -

    jun-cc-pvqz-ri

    +

    jun-cc-pv_qpd_z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -25030,7 +25405,82 @@

    Navigation

    -

    jun-cc-pv_qpd_z-ri

    +

    jun-cc-pcv_qpd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    may-cc-pvqz-ri

    5D/7F

    H

    He

    @@ -25105,7 +25555,7 @@

    Navigation

    -

    jun-cc-pv_qpd_z-jkfit

    +

    may-cc-pvqz-jkfit

    5D/7F

    H

    @@ -25180,7 +25630,7 @@

    Navigation

    -

    jun-cc-pv_qpd_z

    +

    may-cc-pvqz

    5D/7F

    H

    He

    @@ -25255,20 +25705,20 @@

    Navigation

    -

    jun-cc-pwcv_qpd_z

    +

    may-cc-pwcvqz-ri

    5D/7F

    H

    He

    -

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    -

    Be

    + +

    B

    C

    N

    O

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    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -25291,7 +25741,7 @@

    Navigation

    -

    Br

    + @@ -25330,7 +25780,7 @@

    Navigation

    -

    jun-cc-pcv_qpd_z

    +

    may-cc-pcvqz

    5D/7F

    H

    He

    @@ -25405,20 +25855,20 @@

    Navigation

    -

    jun-cc-pwcv_qpd_z-ri

    +

    may-cc-pwcvqz

    5D/7F

    H

    He

    - - +

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    +

    Be

    B

    C

    N

    O

    F

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    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -25441,7 +25891,7 @@

    Navigation

    - +

    Br

    @@ -25480,20 +25930,20 @@

    Navigation

    -

    may-cc-pvqz

    +

    may-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

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    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -25555,7 +26005,7 @@

    Navigation

    -

    may-cc-pvqz-jkfit

    +

    may-cc-pv_qpd_z-jkfit

    5D/7F

    H

    @@ -25630,20 +26080,20 @@

    Navigation

    -

    may-cc-pwcvqz-ri

    +

    may-cc-pwcv_qpd_z

    5D/7F

    H

    He

    - - +

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    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -25666,7 +26116,7 @@

    Navigation

    - +

    Br

    @@ -25705,7 +26155,7 @@

    Navigation

    -

    may-cc-pwcvqz

    +

    may-cc-pcv_qpd_z

    5D/7F

    H

    He

    @@ -25741,7 +26191,7 @@

    Navigation

    -

    Br

    + @@ -25780,20 +26230,20 @@

    Navigation

    -

    may-cc-pcvqz

    +

    may-cc-pwcv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

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    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -25855,20 +26305,20 @@

    Navigation

    -

    may-cc-pvqz-ri

    +

    may-cc-pv_qpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -25930,7 +26380,7 @@

    Navigation

    -

    may-cc-pwcv_qpd_z-ri

    +

    apr-cc-pvqz-ri

    5D/7F

    H

    He

    @@ -25962,12 +26412,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -26005,20 +26455,20 @@

    Navigation

    -

    may-cc-pcv_qpd_z

    +

    apr-cc-pwcvqz-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

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    Ne

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    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -26080,7 +26530,7 @@

    Navigation

    -

    may-cc-pwcv_qpd_z

    +

    apr-cc-pcvqz

    5D/7F

    H

    He

    @@ -26116,7 +26566,7 @@

    Navigation

    -

    Br

    + @@ -26155,7 +26605,7 @@

    Navigation

    -

    may-cc-pv_qpd_z

    +

    apr-cc-pvqz

    5D/7F

    H

    He

    @@ -26230,20 +26680,20 @@

    Navigation

    -

    may-cc-pv_qpd_z-jkfit

    +

    apr-cc-pwcvqz

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

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    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -26262,12 +26712,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    + + + +

    Br

    -

    Kr

    + @@ -26305,10 +26755,10 @@

    Navigation

    -

    may-cc-pv_qpd_z-ri

    +

    apr-cc-pvqz-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -26380,7 +26830,7 @@

    Navigation

    -

    apr-cc-pwcvqz-ri

    +

    apr-cc-pv_qpd_z-ri

    5D/7F

    H

    He

    @@ -26412,12 +26862,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -26455,20 +26905,20 @@

    Navigation

    -

    apr-cc-pvqz-jkfit

    +

    apr-cc-pv_qpd_z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

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    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -26530,20 +26980,20 @@

    Navigation

    -

    apr-cc-pvqz-ri

    +

    apr-cc-pcv_qpd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -26562,12 +27012,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -26605,20 +27055,20 @@

    Navigation

    -

    apr-cc-pwcvqz

    +

    apr-cc-pv_qpd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -26637,12 +27087,12 @@

    Navigation

    - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    Br

    - +

    Kr

    @@ -26680,20 +27130,20 @@

    Navigation

    -

    apr-cc-pvqz

    +

    apr-cc-pwcv_qpd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -26712,12 +27162,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -26755,7 +27205,7 @@

    Navigation

    -

    apr-cc-pcvqz

    +

    apr-cc-pwcv_qpd_z

    5D/7F

    H

    He

    @@ -26791,7 +27241,7 @@

    Navigation

    - +

    Br

    @@ -26830,26 +27280,22 @@

    Navigation

    -

    apr-cc-pv_qpd_z-jkfit

    -

    5D/7F

    -

    H

    + + + + + + + + + + + -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -26862,12 +27308,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    @@ -26904,8 +27344,22 @@

    Navigation

    + + + + + + + + + + + +

    Dunning 5-zeta

    + + -

    apr-cc-pcv_qpd_z

    +

    cc-pwcv5z

    5D/7F

    H

    He

    @@ -26926,17 +27380,17 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -26980,12 +27434,12 @@

    Navigation

    -

    apr-cc-pwcv_qpd_z-ri

    +

    cc-pcv5z-dk-alt

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    @@ -27055,20 +27509,20 @@

    Navigation

    -

    apr-cc-pv_qpd_z-ri

    +

    cc-pwcv5z-ri

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -27087,12 +27541,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -27130,7 +27584,7 @@

    Navigation

    -

    apr-cc-pv_qpd_z

    +

    cc-pv5z-ri

    5D/7F

    H

    He

    @@ -27162,12 +27616,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -27205,7 +27659,7 @@

    Navigation

    -

    apr-cc-pwcv_qpd_z

    +

    cc-pv5z

    5D/7F

    H

    He

    @@ -27226,6 +27680,23 @@

    Navigation

    Cl

    Ar

    +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -27241,9 +27712,6 @@

    Navigation

    -

    Br

    - - @@ -27265,7 +27733,29 @@

    Navigation

    + +

    cc-pcv5z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    +

    Ca

    @@ -27279,8 +27769,6 @@

    Navigation

    - - @@ -27320,11 +27808,27 @@

    Navigation

    + +

    cc-pv5z-jkfit

    +

    5D/7F

    +

    H

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -27337,6 +27841,12 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -27354,13 +27864,7 @@

    Navigation

    - -

    Dunning 5-zeta

    - - -

    cc-pwcv5z-dk

    -

    5D/7F

    @@ -27379,18 +27883,39 @@

    Navigation

    + +

    cc-pv5z-f12

    +

    5D/7F

    +

    H

    +

    He

    + + +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    + + +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + + + + + + + + + -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    @@ -27434,7 +27959,7 @@

    Navigation

    -

    cc-pv5z

    +

    cc-pv5z-dk

    5D/7F

    H

    He

    @@ -27455,7 +27980,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    +

    Sc

    Ti

    V

    @@ -27509,7 +28034,82 @@

    Navigation

    -

    cc-pv5z-f12

    +

    cc-pwcv5z-dk

    +

    5D/7F

    + + + + + + + + + + + + + + + + + + + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

    cc-pcv5z-dk

    5D/7F

    H

    He

    @@ -27521,8 +28121,8 @@

    Navigation

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -27584,20 +28184,20 @@

    Navigation

    -

    cc-pv5z-jkfit

    +

    cc-pv_5pd_z-ri

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -27616,12 +28216,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -27659,7 +28259,7 @@

    Navigation

    -

    cc-pv5z-dk

    +

    cc-pwcv_5pd_z

    5D/7F

    H

    He

    @@ -27680,7 +28280,7 @@

    Navigation

    Cl

    Ar

    - +

    Ca

    Sc

    Ti

    V

    @@ -27691,12 +28291,12 @@

    Navigation

    Ni

    Cu

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -27734,7 +28334,7 @@

    Navigation

    -

    cc-pv5z-ri

    +

    cc-pcv_5pd_z

    5D/7F

    H

    He

    @@ -27755,7 +28355,7 @@

    Navigation

    Cl

    Ar

    - +

    Ca

    @@ -27809,7 +28409,7 @@

    Navigation

    -

    cc-pcv5z-dk-alt

    +

    cc-pwcv_5pd_z-ri

    5D/7F

    H

    He

    @@ -27821,8 +28421,8 @@

    Navigation

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -27884,20 +28484,20 @@

    Navigation

    -

    cc-pcv5z

    +

    cc-pv_5pd_z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -27905,12 +28505,6 @@

    Navigation

    Cl

    Ar

    -

    Ca

    - - - - - @@ -27922,6 +28516,12 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -27959,7 +28559,7 @@

    Navigation

    -

    cc-pwcv5z-ri

    +

    cc-pv_5pd_z

    5D/7F

    H

    He

    @@ -27980,23 +28580,23 @@

    Navigation

    Cl

    Ar

    - - - - - - - - - - - - - - - - - +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -28034,7 +28634,7 @@

    Navigation

    -

    cc-pwcv5z

    +

    aug-cc-pv5z

    5D/7F

    H

    He

    @@ -28055,7 +28655,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    +

    Sc

    Ti

    V

    @@ -28066,6 +28666,12 @@

    Navigation

    Ni

    Cu

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -28102,33 +28708,17 @@

    Navigation

    + +

    aug-cc-pwcv5z-dk

    +

    5D/7F

    - -

    cc-pcv5z-dk

    -

    5D/7F

    -

    H

    -

    He

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -28141,6 +28731,16 @@

    Navigation

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -28184,7 +28784,7 @@

    Navigation

    -

    cc-pwcv_5pd_z

    +

    aug-cc-pwcv5z

    5D/7F

    H

    He

    @@ -28205,7 +28805,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    +

    Sc

    Ti

    V

    @@ -28259,20 +28859,20 @@

    Navigation

    -

    cc-pcv_5pd_z

    +

    aug-cc-pv5z-optri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28280,7 +28880,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    + @@ -28334,7 +28934,7 @@

    Navigation

    -

    cc-pwcv_5pd_z-ri

    +

    aug-cc-pcv5z

    5D/7F

    H

    He

    @@ -28409,10 +29009,10 @@

    Navigation

    -

    cc-pv_5pd_z-jkfit

    +

    aug-cc-pcv5z-dk

    5D/7F

    H

    - +

    He

    B

    @@ -28441,12 +29041,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -28484,20 +29084,20 @@

    Navigation

    -

    cc-pv_5pd_z

    +

    aug-cc-pv5z-dk

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28505,7 +29105,7 @@

    Navigation

    Cl

    Ar

    -

    Ca

    +

    Sc

    Ti

    V

    @@ -28559,20 +29159,20 @@

    Navigation

    -

    cc-pv_5pd_z-ri

    +

    aug-cc-pwcv5z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28634,20 +29234,20 @@

    Navigation

    -

    aug-cc-pcv5z

    +

    aug-cc-pv5z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28709,20 +29309,20 @@

    Navigation

    -

    aug-cc-pwcv5z

    +

    aug-cc-pv5z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28731,16 +29331,6 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    @@ -28751,6 +29341,16 @@

    Navigation

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + + + @@ -28784,20 +29384,20 @@

    Navigation

    -

    aug-cc-pv5z-dk

    +

    aug-cc-pv_5pd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -28859,20 +29459,20 @@

    Navigation

    -

    aug-cc-pv5z

    +

    aug-cc-pv_5pd_z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -28881,22 +29481,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -28934,7 +29534,7 @@

    Navigation

    -

    aug-cc-pwcv5z-ri

    +

    aug-cc-pwcv_5pd_z-ri

    5D/7F

    H

    He

    @@ -29009,20 +29609,20 @@

    Navigation

    -

    aug-cc-pv5z-jkfit

    +

    aug-cc-pcv_5pd_z

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -29041,12 +29641,12 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + @@ -29084,10 +29684,10 @@

    Navigation

    -

    aug-cc-pv5z-optri

    +

    aug-cc-pv_5pd_z-jkfit

    5D/7F

    H

    -

    He

    +

    B

    @@ -29116,12 +29716,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -29159,20 +29759,20 @@

    Navigation

    -

    aug-cc-pv5z-ri

    +

    aug-cc-pwcv_5pd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -29181,16 +29781,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -29234,8 +29834,18 @@

    Navigation

    -

    aug-cc-pwcv5z-dk

    +

    d-aug-cc-pv5z

    5D/7F

    +

    H

    +

    He

    + + +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    @@ -29256,16 +29866,6 @@

    Navigation

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    @@ -29309,7 +29909,7 @@

    Navigation

    -

    aug-cc-pcv5z-dk

    +

    d-aug-cc-pwcv5z

    5D/7F

    H

    He

    @@ -29323,12 +29923,12 @@

    Navigation

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + @@ -29384,7 +29984,7 @@

    Navigation

    -

    aug-cc-pwcv_5pd_z-ri

    +

    d-aug-cc-pcv5z

    5D/7F

    H

    He

    @@ -29398,12 +29998,12 @@

    Navigation

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + @@ -29459,10 +30059,10 @@

    Navigation

    -

    aug-cc-pv_5pd_z-jkfit

    +

    heavy-aug-cc-pv5z-dk

    5D/7F

    H

    - +

    He

    B

    @@ -29481,16 +30081,16 @@

    Navigation

    Ar

    - - - - - - - - - - +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    Ga

    Ge

    As

    @@ -29534,26 +30134,26 @@

    Navigation

    -

    aug-cc-pwcv_5pd_z

    +

    heavy-aug-cc-pwcv5z-dk

    5D/7F

    H

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + + + + + + + + + + +

    Sc

    @@ -29609,20 +30209,20 @@

    Navigation

    -

    aug-cc-pv_5pd_z

    +

    heavy-aug-cc-pv5z-ri

    5D/7F

    H

    He

    -

    Li

    -

    Be

    + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -29631,22 +30231,22 @@

    Navigation

    Ar

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    + + + + + + + + + + + + + + + + @@ -29684,7 +30284,7 @@

    Navigation

    -

    aug-cc-pv_5pd_z-ri

    +

    heavy-aug-cc-pcv5z-dk

    5D/7F

    H

    He

    @@ -29759,20 +30359,20 @@

    Navigation

    -

    aug-cc-pcv_5pd_z

    +

    heavy-aug-cc-pv5z-jkfit

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    + + +

    B

    C

    N

    O

    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -29791,12 +30391,12 @@

    Navigation

    - - - - - - +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    @@ -29834,18 +30434,46 @@

    Navigation

    -

    d-aug-cc-pwcv5z

    +

    heavy-aug-cc-pv5z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    + + +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    + + @@ -29880,8 +30508,39 @@

    Navigation

    + +

    heavy-aug-cc-pwcv5z

    +

    5D/7F

    +

    H

    +

    He

    +

    Li

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -29908,19 +30567,8 @@

    Navigation

    - -

    d-aug-cc-pv5z

    -

    5D/7F

    -

    H

    -

    He

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    @@ -29935,75 +30583,27 @@

    Navigation

    + +

    heavy-aug-cc-pwcv5z-ri

    +

    5D/7F

    +

    H

    +

    He

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    d-aug-cc-pcv5z

    -

    5D/7F

    -

    H

    -

    He

    - - -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    - - - - - - - - +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -30059,82 +30659,7 @@

    Navigation

    -

    heavy-aug-cc-pv5z

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    heavy-aug-cc-pcv5z

    +

    heavy-aug-cc-pcv5z

    5D/7F

    H

    He

    @@ -30209,7 +30734,7 @@

    Navigation

    -

    heavy-aug-cc-pv5z-jkfit

    +

    heavy-aug-cc-pv_5pd_z-jkfit

    5D/7F

    H

    @@ -30284,20 +30809,20 @@

    Navigation

    -

    heavy-aug-cc-pv5z-dk

    +

    heavy-aug-cc-pv_5pd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -30359,20 +30884,20 @@

    Navigation

    -

    heavy-aug-cc-pwcv5z-ri

    +

    heavy-aug-cc-pcv_5pd_z

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -30434,7 +30959,7 @@

    Navigation

    -

    heavy-aug-cc-pwcv5z

    +

    heavy-aug-cc-pwcv_5pd_z

    5D/7F

    H

    He

    @@ -30509,7 +31034,7 @@

    Navigation

    -

    heavy-aug-cc-pv5z-ri

    +

    heavy-aug-cc-pwcv_5pd_z-ri

    5D/7F

    H

    He

    @@ -30584,7 +31109,7 @@

    Navigation

    -

    heavy-aug-cc-pcv5z-dk

    +

    heavy-aug-cc-pv_5pd_z-ri

    5D/7F

    H

    He

    @@ -30659,14 +31184,26 @@

    Navigation

    -

    heavy-aug-cc-pwcv5z-dk

    +

    jun-cc-pv5z-ri

    5D/7F

    H

    He

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -30681,18 +31218,6 @@

    Navigation

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    - - @@ -30734,7 +31259,7 @@

    Navigation

    -

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    @@ -30766,12 +31291,12 @@

    Navigation

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    @@ -30809,10 +31334,10 @@

    Navigation

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    @@ -30884,7 +31409,7 @@

    Navigation

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    Navigation

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    + + + + + + + + + + + + + + + + + + + + + + + +

    jun-cc-pwcv5z

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    @@ -31034,10 +31559,10 @@

    Navigation

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    Navigation

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    + + + + + + @@ -31109,7 +31634,7 @@

    Navigation

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    Navigation

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    @@ -31151,6 +31666,16 @@

    Navigation

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    Navigation

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    Navigation

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    jun-cc-pwcv5z

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    Navigation

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    jun-cc-pv5z-ri

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    @@ -31484,20 +32009,20 @@

    Navigation

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    jun-cc-pcv5z

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    @@ -31559,20 +32084,20 @@

    Navigation

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    jun-cc-pv5z

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    Navigation

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    + + + + + + @@ -31634,20 +32159,20 @@

    Navigation

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    jun-cc-pv_5pd_z-ri

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    @@ -31709,7 +32234,7 @@

    Navigation

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    Navigation

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    Navigation

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    jun-cc-pv_5pd_z

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    Navigation

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    + + + + + + @@ -31934,20 +32459,20 @@

    Navigation

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    @@ -32459,20 +32984,20 @@

    Navigation

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    may-cc-pv5z

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    Navigation

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    + + + + + + @@ -32534,7 +33059,7 @@

    Navigation

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    Navigation

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    @@ -32609,20 +33134,20 @@

    Navigation

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    may-cc-pv_5pd_z

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    @@ -32683,21 +33202,27 @@

    Navigation

    - -

    may-cc-pv_5pd_z-jkfit

    -

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    apr-cc-pcv5z

    +

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    Navigation

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    + + + + + + @@ -32759,20 +33284,20 @@

    Navigation

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    Navigation

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    apr-cc-pv5z-jkfit

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    Navigation

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    apr-cc-pwcv5z-ri

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    @@ -33284,95 +33809,20 @@

    Navigation

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    apr-cc-pcv5z

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    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

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    @@ -33434,7 +33884,7 @@

    Navigation

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    apr-cc-pv_5pd_z-ri

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    @@ -33509,20 +33959,20 @@

    Navigation

    -

    apr-cc-pcv_5pd_z

    +

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    H

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    @@ -33541,12 +33991,12 @@

    Navigation

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    @@ -33584,7 +34034,7 @@

    Navigation

    -

    apr-cc-pwcv_5pd_z

    +

    mar-cc-pwcv5z

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    @@ -33659,20 +34109,20 @@

    Navigation

    -

    apr-cc-pv_5pd_z-jkfit

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    5D/7F

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    @@ -33734,20 +34184,20 @@

    Navigation

    -

    apr-cc-pv_5pd_z

    +

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    5D/7F

    H

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    -

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    @@ -33766,12 +34216,12 @@

    Navigation

    -

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    + + + + + + @@ -33809,20 +34259,20 @@

    Navigation

    -

    apr-cc-pwcv_5pd_z-ri

    +

    mar-cc-pcv5z

    5D/7F

    H

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    P

    @@ -33884,20 +34334,20 @@

    Navigation

    -

    mar-cc-pwcv5z

    +

    mar-cc-pwcv_5pd_z-ri

    5D/7F

    H

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    -

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    + +

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    O

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    Al

    Si

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    @@ -33959,20 +34409,20 @@

    Navigation

    -

    mar-cc-pv5z-jkfit

    +

    mar-cc-pcv_5pd_z

    5D/7F

    H

    - - - +

    He

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    +

    Be

    B

    C

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    F

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    Na

    +

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    Al

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    @@ -33991,12 +34441,12 @@

    Navigation

    -

    Ga

    -

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    -

    Kr

    + + + + + + @@ -34034,7 +34484,7 @@

    Navigation

    -

    mar-cc-pv5z

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    mar-cc-pv_5pd_z

    5D/7F

    H

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    @@ -34109,7 +34559,7 @@

    Navigation

    -

    mar-cc-pwcv5z-ri

    +

    mar-cc-pv_5pd_z-ri

    5D/7F

    H

    He

    @@ -34184,20 +34634,20 @@

    Navigation

    -

    mar-cc-pcv5z

    +

    mar-cc-pv_5pd_z-jkfit

    5D/7F

    H

    -

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    -

    Li

    -

    Be

    + + +

    B

    C

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    O

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    @@ -34216,12 +34666,12 @@

    Navigation

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    @@ -34259,20 +34709,20 @@

    Navigation

    -

    mar-cc-pv5z-ri

    +

    mar-cc-pwcv_5pd_z

    5D/7F

    H

    He

    - - +

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    +

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    @@ -34334,26 +34784,26 @@

    Navigation

    -

    mar-cc-pwcv_5pd_z-ri

    -

    5D/7F

    -

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    + + + + + + + + + + + + + + + + -

    B

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    C

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    Cl

    -

    Ar

    @@ -34409,20 +34859,24 @@

    Navigation

    -

    mar-cc-pcv_5pd_z

    +

    Dunning 6-zeta

    + + + +

    cc-pv6z-ri

    5D/7F

    H

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    -

    Li

    -

    Be

    + +

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    Si

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    @@ -34484,20 +34938,20 @@

    Navigation

    -

    mar-cc-pwcv_5pd_z

    +

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    @@ -34559,12 +35013,12 @@

    Navigation

    -

    mar-cc-pv_5pd_z-jkfit

    +

    cc-pv6z

    5D/7F

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    @@ -34591,12 +35045,12 @@

    Navigation

    -

    Ga

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    Kr

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    Navigation

    -

    mar-cc-pv_5pd_z-ri

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    cc-pv_6pd_z-ri

    5D/7F

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    @@ -34709,20 +35163,20 @@

    Navigation

    -

    mar-cc-pv_5pd_z

    +

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    5D/7F

    H

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    F

    Ne

    -

    Na

    -

    Mg

    + +

    Al

    Si

    P

    @@ -34741,23 +35195,6 @@

    Navigation

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    - - - - - - - - - - - @@ -34783,8 +35220,6 @@

    Navigation

    - - @@ -34802,9 +35237,27 @@

    Navigation

    + +

    cc-pv_6pd_z

    +

    5D/7F

    +

    H

    +

    He

    +

    Be

    +

    B

    +

    C

    +

    N

    +

    O

    +

    F

    +

    Ne

    +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -34858,12 +35311,9 @@

    Navigation

    - -

    Dunning 6-zeta

    - -

    cc-pcv6z

    +

    aug-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -34938,12 +35388,12 @@

    Navigation

    -

    cc-pv6z

    +

    aug-cc-pv6z

    5D/7F

    H

    He

    -

    Be

    +

    B

    C

    N

    @@ -35013,7 +35463,7 @@

    Navigation

    -

    cc-pv6z-ri

    +

    aug-cc-pcv6z

    5D/7F

    H

    He

    @@ -35088,7 +35538,7 @@

    Navigation

    -

    cc-pv_6pd_z-ri

    +

    aug-cc-pcv_6pd_z

    5D/7F

    H

    He

    @@ -35163,12 +35613,12 @@

    Navigation

    -

    cc-pv_6pd_z

    +

    aug-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    -

    Be

    +

    B

    C

    N

    @@ -35238,7 +35688,7 @@

    Navigation

    -

    cc-pcv_6pd_z

    +

    aug-cc-pv_6pd_z

    5D/7F

    H

    He

    @@ -35313,26 +35763,26 @@

    Navigation

    -

    aug-cc-pv6z

    +

    d-aug-cc-pv6z

    5D/7F

    H

    -

    He

    +

    B

    C

    N

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + + + @@ -35388,26 +35838,26 @@

    Navigation

    -

    aug-cc-pcv6z

    +

    d-aug-cc-pcv6z

    5D/7F

    H

    -

    He

    +

    B

    C

    N

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    + + + + + + + + @@ -35463,7 +35913,7 @@

    Navigation

    -

    aug-cc-pv6z-ri

    +

    heavy-aug-cc-pv6z

    5D/7F

    H

    He

    @@ -35538,7 +35988,7 @@

    Navigation

    -

    aug-cc-pv_6pd_z-ri

    +

    heavy-aug-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -35613,7 +36063,7 @@

    Navigation

    -

    aug-cc-pv_6pd_z

    +

    heavy-aug-cc-pcv6z

    5D/7F

    H

    He

    @@ -35688,7 +36138,7 @@

    Navigation

    -

    aug-cc-pcv_6pd_z

    +

    heavy-aug-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -35763,26 +36213,26 @@

    Navigation

    -

    d-aug-cc-pv6z

    +

    heavy-aug-cc-pv_6pd_z

    5D/7F

    H

    - +

    He

    B

    C

    N

    O

    +

    F

    +

    Ne

    - - - - - - - - +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -35838,26 +36288,26 @@

    Navigation

    -

    d-aug-cc-pcv6z

    +

    heavy-aug-cc-pcv_6pd_z

    5D/7F

    H

    - +

    He

    B

    C

    N

    O

    +

    F

    +

    Ne

    - - - - - - - - +

    Al

    +

    Si

    +

    P

    +

    S

    +

    Cl

    +

    Ar

    @@ -35913,7 +36363,7 @@

    Navigation

    -

    heavy-aug-cc-pcv6z

    +

    jun-cc-pcv6z

    5D/7F

    H

    He

    @@ -35988,7 +36438,7 @@

    Navigation

    -

    heavy-aug-cc-pv6z

    +

    jun-cc-pv6z

    5D/7F

    H

    He

    @@ -36063,7 +36513,7 @@

    Navigation

    -

    heavy-aug-cc-pv6z-ri

    +

    jun-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -36138,7 +36588,7 @@

    Navigation

    -

    heavy-aug-cc-pv_6pd_z-ri

    +

    jun-cc-pcv_6pd_z

    5D/7F

    H

    He

    @@ -36213,7 +36663,7 @@

    Navigation

    -

    heavy-aug-cc-pv_6pd_z

    +

    jun-cc-pv_6pd_z

    5D/7F

    H

    He

    @@ -36288,7 +36738,7 @@

    Navigation

    -

    heavy-aug-cc-pcv_6pd_z

    +

    jun-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -36363,7 +36813,7 @@

    Navigation

    -

    jun-cc-pv6z-ri

    +

    may-cc-pcv6z

    5D/7F

    H

    He

    @@ -36438,7 +36888,7 @@

    Navigation

    -

    jun-cc-pv6z

    +

    may-cc-pv6z

    5D/7F

    H

    He

    @@ -36513,7 +36963,7 @@

    Navigation

    -

    jun-cc-pcv6z

    +

    may-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -36588,7 +37038,7 @@

    Navigation

    -

    jun-cc-pv_6pd_z-ri

    +

    may-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -36663,7 +37113,7 @@

    Navigation

    -

    jun-cc-pcv_6pd_z

    +

    may-cc-pv_6pd_z

    5D/7F

    H

    He

    @@ -36738,7 +37188,7 @@

    Navigation

    -

    jun-cc-pv_6pd_z

    +

    may-cc-pcv_6pd_z

    5D/7F

    H

    He

    @@ -36813,7 +37263,7 @@

    Navigation

    -

    may-cc-pv6z

    +

    apr-cc-pcv6z

    5D/7F

    H

    He

    @@ -36888,7 +37338,7 @@

    Navigation

    -

    may-cc-pcv6z

    +

    apr-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -36963,7 +37413,7 @@

    Navigation

    -

    may-cc-pv6z-ri

    +

    apr-cc-pv6z

    5D/7F

    H

    He

    @@ -37038,7 +37488,7 @@

    Navigation

    -

    may-cc-pv_6pd_z

    +

    apr-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -37113,7 +37563,7 @@

    Navigation

    -

    may-cc-pcv_6pd_z

    +

    apr-cc-pcv_6pd_z

    5D/7F

    H

    He

    @@ -37188,7 +37638,7 @@

    Navigation

    -

    may-cc-pv_6pd_z-ri

    +

    apr-cc-pv_6pd_z

    5D/7F

    H

    He

    @@ -37263,7 +37713,7 @@

    Navigation

    -

    apr-cc-pcv6z

    +

    mar-cc-pcv6z

    5D/7F

    H

    He

    @@ -37338,7 +37788,7 @@

    Navigation

    -

    apr-cc-pv6z

    +

    mar-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -37413,7 +37863,7 @@

    Navigation

    -

    apr-cc-pv6z-ri

    +

    mar-cc-pv6z

    5D/7F

    H

    He

    @@ -37488,7 +37938,7 @@

    Navigation

    -

    apr-cc-pv_6pd_z-ri

    +

    mar-cc-pv_6pd_z

    5D/7F

    H

    He

    @@ -37563,7 +38013,7 @@

    Navigation

    -

    apr-cc-pv_6pd_z

    +

    mar-cc-pcv_6pd_z

    5D/7F

    H

    He

    @@ -37638,7 +38088,7 @@

    Navigation

    -

    apr-cc-pcv_6pd_z

    +

    mar-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -37713,7 +38163,7 @@

    Navigation

    -

    mar-cc-pv6z

    +

    feb-cc-pv6z-ri

    5D/7F

    H

    He

    @@ -37788,7 +38238,7 @@

    Navigation

    -

    mar-cc-pv6z-ri

    +

    feb-cc-pv6z

    5D/7F

    H

    He

    @@ -37863,7 +38313,7 @@

    Navigation

    -

    mar-cc-pcv6z

    +

    feb-cc-pcv6z

    5D/7F

    H

    He

    @@ -37938,7 +38388,7 @@

    Navigation

    -

    mar-cc-pv_6pd_z

    +

    feb-cc-pv_6pd_z

    5D/7F

    H

    He

    @@ -38013,7 +38463,7 @@

    Navigation

    -

    mar-cc-pcv_6pd_z

    +

    feb-cc-pcv_6pd_z

    5D/7F

    H

    He

    @@ -38088,7 +38538,7 @@

    Navigation

    -

    mar-cc-pv_6pd_z-ri

    +

    feb-cc-pv_6pd_z-ri

    5D/7F

    H

    He

    @@ -38163,26 +38613,26 @@

    Navigation

    -

    feb-cc-pcv6z

    -

    5D/7F

    -

    H

    -

    He

    + + + + + + + + + + + + + + + + -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -38238,26 +38688,105 @@

    Navigation

    -

    feb-cc-pv6z-ri

    +

    Others

    + + + +

    sap_grasp_small

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    S

    Cl

    Ar

    +

    K

    +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    +

    Rb

    +

    Sr

    +

    Y

    +

    Zr

    +

    Nb

    +

    Mo

    +

    Tc

    +

    Ru

    +

    Rh

    +

    Pd

    +

    Ag

    +

    Cd

    +

    In

    +

    Sn

    +

    Sb

    +

    Te

    +

    I

    +

    Xe

    +

    Cs

    +

    Ba

    +

    La

    +

    Hf

    +

    Ta

    +

    W

    +

    Re

    +

    Os

    +

    Ir

    +

    Pt

    +

    Au

    +

    Hg

    +

    Tl

    +

    Pb

    +

    Bi

    +

    Po

    +

    At

    +

    Rn

    + +

    sadlej-lpol-fs

    +

    5D/7F

    +

    H

    + + + + +

    C

    +

    N

    +

    O

    +

    F

    + + + + + + + + + @@ -38313,26 +38842,62 @@

    Navigation

    -

    feb-cc-pv6z

    +

    dgauss-dzvp-autoaux

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    S

    Cl

    Ar

    +

    K

    +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    +

    Ga

    +

    Ge

    +

    As

    +

    Se

    +

    Br

    +

    Kr

    +

    Rb

    +

    Sr

    +

    Y

    +

    Zr

    +

    Nb

    +

    Mo

    +

    Tc

    +

    Ru

    +

    Rh

    +

    Pd

    +

    Ag

    +

    Cd

    +

    In

    +

    Sn

    +

    Sb

    +

    Te

    +

    I

    +

    Xe

    @@ -38351,10 +38916,18 @@

    Navigation

    + +

    sadlej-lpol-ds

    +

    5D/7F

    +

    H

    +

    C

    +

    N

    +

    O

    +

    F

    @@ -38387,40 +38960,6 @@

    Navigation

    - -

    feb-cc-pcv_6pd_z

    -

    5D/7F

    -

    H

    -

    He

    - - -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    - - -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - - @@ -38452,37 +38991,27 @@

    Navigation

    + +

    ano0

    +

    5D/7F

    +

    H

    +

    C

    +

    N

    +

    O

    - -

    feb-cc-pv_6pd_z-ri

    -

    5D/7F

    -

    H

    -

    He

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    @@ -38538,20 +39067,20 @@

    Navigation

    -

    feb-cc-pv_6pd_z

    +

    4zapa-nr

    5D/7F

    H

    He

    - - +

    Li

    +

    Be

    B

    C

    N

    O

    F

    Ne

    - - +

    Na

    +

    Mg

    Al

    Si

    P

    @@ -38613,85 +39142,6 @@

    Navigation

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    Others

    - - -

    lanl2dz

    6D/10F

    H

    @@ -38767,82 +39217,7 @@

    Navigation

    -

    2zapa-nr

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    sap_grasp_small

    +

    dgauss-dzvp-autoabs

    5D/7F

    H

    He

    @@ -38898,78 +39273,6 @@

    Navigation

    Te

    I

    Xe

    -

    Cs

    -

    Ba

    -

    La

    -

    Hf

    -

    Ta

    -

    W

    -

    Re

    -

    Os

    -

    Ir

    -

    Pt

    -

    Au

    -

    Hg

    -

    Tl

    -

    Pb

    -

    Bi

    -

    Po

    -

    At

    -

    Rn

    - -

    3zapa-nr

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - @@ -38988,104 +39291,26 @@

    Navigation

    + +

    psi3-tz2p

    +

    6D/10F

    +

    H

    - -

    roos-ano-tz

    -

    5D/7F

    -

    H

    -

    He

    -

    Li

    -

    Be

    B

    C

    N

    O

    F

    -

    Ne

    -

    Na

    -

    Mg

    + + +

    Al

    Si

    P

    S

    Cl

    -

    Ar

    - - -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

    sadlej-lpol-dl

    -

    5D/7F

    -

    H

    - - - - -

    C

    -

    N

    -

    O

    -

    F

    - - - - - - - - @@ -39142,26 +39367,26 @@

    Navigation

    -

    cfour-qz2p

    +

    6zapa-nr

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    - - - - +

    Ne

    +

    Na

    +

    Mg

    +

    Al

    Si

    P

    S

    Cl

    - +

    Ar

    @@ -39217,7 +39442,7 @@

    Navigation

    -

    7zapa-nr

    +

    roos-ano-dz

    5D/7F

    H

    He

    @@ -39229,7 +39454,7 @@

    Navigation

    O

    F

    Ne

    - +

    Na

    Mg

    Al

    Si

    @@ -39237,18 +39462,18 @@

    Navigation

    S

    Cl

    Ar

    - - - - - - - - - - - - +

    K

    +

    Ca

    +

    Sc

    +

    Ti

    +

    V

    +

    Cr

    +

    Mn

    +

    Fe

    +

    Co

    +

    Ni

    +

    Cu

    +

    Zn

    @@ -39292,96 +39517,21 @@

    Navigation

    -

    sap_grasp_large

    +

    cfour-qz2p

    5D/7F

    H

    -

    He

    -

    Li

    -

    Be

    -

    B

    -

    C

    -

    N

    -

    O

    -

    F

    -

    Ne

    -

    Na

    -

    Mg

    -

    Al

    -

    Si

    -

    P

    -

    S

    -

    Cl

    -

    Ar

    -

    K

    -

    Ca

    -

    Sc

    -

    Ti

    -

    V

    -

    Cr

    -

    Mn

    -

    Fe

    -

    Co

    -

    Ni

    -

    Cu

    -

    Zn

    -

    Ga

    -

    Ge

    -

    As

    -

    Se

    -

    Br

    -

    Kr

    -

    Rb

    -

    Sr

    -

    Y

    -

    Zr

    -

    Nb

    -

    Mo

    -

    Tc

    -

    Ru

    -

    Rh

    -

    Pd

    -

    Ag

    -

    Cd

    -

    In

    -

    Sn

    -

    Sb

    -

    Te

    -

    I

    -

    Xe

    -

    Cs

    -

    Ba

    -

    La

    -

    Hf

    -

    Ta

    -

    W

    -

    Re

    -

    Os

    -

    Ir

    -

    Pt

    -

    Au

    -

    Hg

    -

    Tl

    -

    Pb

    -

    Bi

    -

    Po

    -

    At

    -

    Rn

    - -

    dzp

    -

    6D/10F

    -

    H

    -

    Li

    +

    B

    C

    N

    O

    F

    -

    Ne

    -

    Al

    + +

    Si

    P

    S

    @@ -39442,26 +39592,26 @@

    Navigation

    -

    psi3-tz2pf

    -

    6D/10F

    +

    3zapa-nr

    +

    5D/7F

    H

    - - - +

    He

    +

    Li

    +

    Be

    B

    C

    N

    O

    F

    - - - +

    Ne

    +

    Na

    +

    Mg

    Al

    Si

    P

    S

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