Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

[pull] master from dacase:master #28

Merged
merged 4 commits into from
Apr 18, 2021
Merged

[pull] master from dacase:master #28

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
72cadb1
go back to MIX -0.1, SHIFT 0.0, DIIS ON and tighter tolerance
dacase Apr 10, 2021
3185fe8
add pcSseg-0,1 basis sets for qchem
dacase Apr 10, 2021
4dea226
update outputs to latest SCF changes
dacase Apr 18, 2021
6144185
Merge branch 'master' of github.com:dacase/afnmr
dacase Apr 18, 2021
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
256 changes: 256 additions & 0 deletions basis/pcsseg-0.in
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,256 @@
$basis
H 0
S 2 1.00
0.434473D+01 0.934643D-01
0.660487D+00 0.500000D+00
S 1 1.00
0.136687D+00 1.0000000
****
C 0
S 4 1.00
0.471525D+03 0.208506D-01
0.711900D+02 0.144462D+00
0.158860D+02 0.500000D+00
0.416469D+01 0.628138D+00
S 1 1.00
0.442581D+00 1.0000000
S 1 1.00
0.142836D+00 1.0000000
P 3 1.00
0.286787D+02 0.100084D-01
0.441211D+01 0.118222D+00
0.879860D+00 0.500000D+00
P 1 1.00
0.192992D+00 1.0000000
****
N 0
S 4 1.00
0.653283D+03 0.205664D-01
0.986100D+02 0.143088D+00
0.220574D+02 0.500000D+00
0.582324D+01 0.630731D+00
S 1 1.00
0.637084D+00 1.0000000
S 1 1.00
0.199637D+00 1.0000000
P 3 1.00
0.410948D+02 0.100876D-01
0.632227D+01 0.121807D+00
0.128076D+01 0.500000D+00
P 1 1.00
0.278950D+00 1.0000000
****
O 0
S 4 1.00
0.864900D+03 0.203617D-01
0.130531D+03 0.142109D+00
0.292551D+02 0.500000D+00
0.776965D+01 0.633334D+00
S 1 1.00
0.869788D+00 1.0000000
S 1 1.00
0.269783D+00 1.0000000
P 3 1.00
0.539859D+02 0.104916D-01
0.830553D+01 0.127839D+00
0.169516D+01 0.500000D+00
P 1 1.00
0.357951D+00 1.0000000
****
F 0
S 4 1.00
0.110604D+04 0.202032D-01
0.166903D+03 0.141343D+00
0.374603D+02 0.500000D+00
0.998992D+01 0.635147D+00
S 1 1.00
0.113792D+01 1.0000000
S 1 1.00
0.349083D+00 1.0000000
P 3 1.00
0.696176D+02 0.106441D-01
0.107104D+02 0.131030D+00
0.219852D+01 0.500000D+00
P 1 1.00
0.457687D+00 1.0000000
****
Na 0
S 5 1.00
0.409440D+04 0.595638D-02
0.616161D+03 0.444531D-01
0.139968D+03 0.197678D+00
0.389011D+02 0.500000D+00
0.120097D+02 0.436664D+00
S 2 1.00
0.172063D+01 0.500000D+00
0.546182D+00 0.340641D+00
S 1 1.00
0.618218D-01 1.0000000
S 1 1.00
0.264778D-01 1.0000000
P 5 1.00
0.246605D+03 0.325530D-02
0.379392D+02 0.512641D-01
0.845240D+01 0.279342D+00
0.233229D+01 0.586584D+00
0.610084D+00 0.500000D+00
P 1 1.00
0.950000D-01 1.0000000
****
Mg 0
S 5 1.00
0.493788D+04 0.588250D-02
0.743048D+03 0.439409D-01
0.168817D+03 0.196125D+00
0.469828D+02 0.500000D+00
0.145627D+02 0.442642D+00
S 2 1.00
0.210737D+01 0.500000D+00
0.709072D+00 0.322304D+00
S 1 1.00
0.101738D+00 1.0000000
S 1 1.00
0.377840D-01 1.0000000
P 5 1.00
0.322425D+03 0.300073D-02
0.496039D+02 0.482979D-01
0.111546D+02 0.271054D+00
0.313780D+01 0.593673D+00
0.862606D+00 0.500000D+00
P 1 1.00
0.160000D+00 1.0000000
****
Si 0
S 5 1.00
0.688979D+04 0.575602D-02
0.103666D+04 0.430617D-01
0.235585D+03 0.193412D+00
0.657179D+02 0.500000D+00
0.205024D+02 0.454845D+00
S 2 1.00
0.299923D+01 0.500000D+00
0.107285D+01 0.274560D+00
S 1 1.00
0.226894D+00 1.0000000
S 1 1.00
0.835919D-01 1.0000000
P 5 1.00
0.618870D+03 0.161974D-02
0.952108D+02 0.277243D-01
0.219365D+02 0.172434D+00
0.649738D+01 0.454958D+00
0.200767D+01 0.500000D+00
P 1 1.00
0.481100D+00 1.0000000
P 1 1.00
0.120218D+00 1.0000000
****
P 0
S 5 1.00
0.798861D+04 0.570562D-02
0.120192D+04 0.427118D-01
0.273161D+03 0.192333D+00
0.762657D+02 0.500000D+00
0.238570D+02 0.459677D+00
S 2 1.00
0.350611D+01 0.500000D+00
0.126861D+01 0.253994D+00
S 1 1.00
0.300248D+00 1.0000000
S 1 1.00
0.109045D+00 1.0000000
P 5 1.00
0.734958D+03 0.159537D-02
0.113070D+03 0.275037D-01
0.261165D+02 0.173028D+00
0.777601D+01 0.461830D+00
0.243759D+01 0.500000D+00
P 1 1.00
0.576178D+00 1.0000000
P 1 1.00
0.152688D+00 1.0000000
****
S 0
S 5 1.00
0.917104D+04 0.566118D-02
0.137977D+04 0.424022D-01
0.313601D+03 0.191374D+00
0.876232D+02 0.500000D+00
0.274763D+02 0.464087D+00
S 2 1.00
0.405605D+01 0.500000D+00
0.147491D+01 0.236690D+00
S 1 1.00
0.383989D+00 1.0000000
S 1 1.00
0.138619D+00 1.0000000
P 5 1.00
0.863401D+03 0.156686D-02
0.132831D+03 0.271886D-01
0.307489D+02 0.172897D+00
0.919940D+01 0.466899D+00
0.292129D+01 0.500000D+00
P 1 1.00
0.690074D+00 1.0000000
P 1 1.00
0.180666D+00 1.0000000
****
Cl 0
S 5 1.00
0.104359D+05 0.562223D-02
0.157002D+04 0.421306D-01
0.356863D+03 0.190529D+00
0.997786D+02 0.500000D+00
0.313557D+02 0.468034D+00
S 2 1.00
0.464874D+01 0.500000D+00
0.169061D+01 0.222192D+00
S 1 1.00
0.476585D+00 1.0000000
S 1 1.00
0.170974D+00 1.0000000
P 5 1.00
0.100918D+04 0.151895D-02
0.155259D+03 0.265288D-01
0.360186D+02 0.170633D+00
0.108279D+02 0.467436D+00
0.348178D+01 0.500000D+00
P 1 1.00
0.839567D+00 1.0000000
P 1 1.00
0.218893D+00 1.0000000
****
K 0
S 5 1.00
0.130832D+05 0.559126D-02
0.196823D+04 0.419170D-01
0.447410D+03 0.189941D+00
0.125228D+03 0.500000D+00
0.395119D+02 0.467990D+00
S 2 1.00
0.597289D+01 0.500000D+00
0.217856D+01 0.200243D+00
S 2 1.00
0.666023D+00 0.500000D+00
0.245475D+00 0.238315D+00
S 1 1.00
0.460449D-01 1.0000000
S 1 1.00
0.227000D-01 1.0000000
P 5 1.00
0.136382D+04 0.137277D-02
0.209819D+03 0.242911D-01
0.488776D+02 0.160133D+00
0.148326D+02 0.454837D+00
0.488009D+01 0.500000D+00
P 1 1.00
0.126924D+01 1.0000000
P 1 1.00
0.360129D+00 1.0000000
P 1 1.00
0.667000D-01 1.0000000
D 2 1.00
0.721100D+00 0.199630D+00
0.930355D-01 0.500000D+00
****
$end
31 changes: 24 additions & 7 deletions src/afnmr/afnmr.F90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -541,16 +541,16 @@ program afnmr_x
else if ( demon ) then
write(30,'(a,i4,a,a,a,f5.2)') 'TITLE AF-NMR fragment for residue ', &
kuser, '; version = ',trim(version), '; nbcut = ', nbcut
write(30,'(a)') 'SCFTYPE RKS Tol=3.0e-6 MAX=150'
write(30,'(a)') 'SCFTYPE RKS Tol=1.0e-6 MAX=100'
write(30,'(a)') 'GUESS TB'
write(30,'(a)') 'ORBITALS CARTESIAN'
write(30,'(a)') 'ERIS MULTIPOLE'
write(30,'(a,a)') 'VxcType Auxis ', trim(functional)
write(30,'(a)') 'GRID FINE'
write(30,'(a)') 'QUADRATURE RANDOM'
write(30,'(a)') 'MIXING -0.2'
write(30,'(a)') 'SHIFT -0.2'
write(30,'(a)') 'DIIS ON TOL=0.002'
write(30,'(a)') 'MIXING -0.1'
write(30,'(a)') 'SHIFT 0.0'
write(30,'(a)') 'DIIS ON'

else if ( terachem ) then
write(30,'(a)') 'basis 6-31gs'
Expand Down Expand Up @@ -596,7 +596,7 @@ program afnmr_x
write(6,'(2i5)') kuser, cfrag

if ( gaussian .or. qchem ) then
write(30,50)cfrag,1
write(30,'(1x,I3,2x,I2)') cfrag,1
else if ( orca ) then
write(30,'(a,i3,1x,i3)')'* xyz ',cfrag,1
else if ( demon ) then
Expand Down Expand Up @@ -960,12 +960,30 @@ program afnmr_x
write(30,'(a)') ' '
write(30,'(a)') '$rem'
write(30,'(a)') 'JOBTYPE NMR'
write(30,'(a)') 'SCF_ALGORITHM RCA_DIIS'
write(30,'(a)') 'EXCHANGE OPTX'
write(30,'(a)') 'CORRELATION LYP'
write(30,'(a)') 'BASIS def2-SVP'
write(30,'(a)') 'BASIS GEN'
write(30,'(a)') 'PURECART 111'
write(30,'(a)') 'SYMMETRY FALSE'
write(30,'(a)') 'WAVEFUNCTION_ANALYSIS FALSE'
write(30,'(a)') '$end'
write(30,'(a)') ''

if( basis .eq. 'D' ) then
open( UNIT=11, FILE=trim(afnmrhome) // '/basis/pcsseg-0.in')
else if( basis .eq. 'T' ) then
open( UNIT=11, FILE=trim(afnmrhome) // '/basis/pcsseg-0.in')
else
write(0,*) 'Qchem currently only supports dzp or tzp basis sets'
stop
end if
rewind(11)
do kbas=1,9999
read(11,'(a80)',end = 67) line
write(30,'(a)') trim(line)
end do
67 close(11)

else if ( terachem ) then ! terachem is only for qopt calcs.
write(30,'(a)') '$constraints'
Expand Down Expand Up @@ -1082,7 +1100,6 @@ program afnmr_x

1315 format(3f10.4,2x,f12.8)
1317 format(f12.8,2x,3f10.4)
50 format(1x,I3,2x,I2)
1316 format(3f15.6,2x,f12.8)
1318 format(f12.8,2x,3f15.6)
1319 format(a,3f15.6,2x,f12.8)
Expand Down
Loading