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output_homa
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Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.8(dev), release date: 2021-Aug-25
Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
Below paper ***MUST BE CITED*** if Multiwfn is utilized in your work:
Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)
See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information
Multiwfn official website: http://sobereva.com/multiwfn
Multiwfn English forum: http://sobereva.com/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
( Number of parallel threads: 12 Current date: 2021-09-13 Time: 11:48:47 )
Warning: You should set "KMP_STACKSIZE" environment variable as mentioned in Section 2.1.2 of Multiwfn manual!
Please wait...
Loading various information of the wavefunction
The highest angular moment basis functions is F
Loading basis set definition...
Loading orbitals...
Converting basis function information to GTF information...
Back converting basis function information from Cartesian to spherical type...
Generating density matrix based on SCF orbitals...
Generating overlap matrix...
Total/Alpha/Beta electrons: 94.0000 47.0000 47.0000
Net charge: 0.00000 Expected multiplicity: 1
Atoms: 24, Basis functions: 560, GTFs: 898
Total energy: -564.123900137276 Hartree, Virial ratio: 2.00699811
This is a restricted single-determinant wavefunction
Orbitals from 1 to 47 are occupied
Title line of this file: pvtz_anthraceneBN
Loaded pvtz_anthraceneBN.fchk successfully!
Formula: H10 B7 N7
Molecule weight: 183.80353 Da
Point group: C1
"q": Exit program gracefully "r": Load a new file
************ Main function menu ************
0 Show molecular structure and view orbitals
1 Output all properties at a point 2 Topology analysis
3 Output and plot specific property in a line
4 Output and plot specific property in a plane
5 Output and plot specific property within a spatial region (calc. grid data)
6 Check & modify wavefunction
7 Population analysis and calculation of atomic charges
8 Orbital composition analysis 9 Bond order analysis
10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
12 Quantitative analysis of molecular surface
13 Process grid data (No grid data is presented currently)
14 Adaptive natural density partitioning (AdNDP) analysis
15 Fuzzy atomic space analysis
16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
17 Basin analysis 18 Electron excitation analysis
19 Orbital localization analysis 20 Visual study of weak interaction
21 Energy decomposition analysis 22 Conceptual DFT (CDFT) analysis
23 ETS-NOCV analysis
100 Other functions (Part 1) 200 Other functions (Part 2)
300 Other functions (Part 3)
============ Other functions (Part 1) ============
0 Return
1 Draw scatter graph between two functions and generate their cube files
2 Export various files (mwfn/pdb/xyz/wfn/wfx/molden/fch/47/mkl...) or generate input file of quantum chemistry programs
3 Calculate molecular van der Waals Volume
4 Integrate a function in whole space
5 Show overlap integral between alpha and beta orbitals
6 Monitor SCF convergence process of Gaussian
8 Generate Gaussian input file with initial guess from fragment wavefunctions
9 Evaluate interatomic connectivity and atomic coordination number
11 Calculate overlap and centroid distance between two orbitals
12 Biorthogonalization between alpha and beta orbitals
13 Calculate HOMA and Bird aromaticity index
14 Calculate LOLIPOP (LOL Integrated Pi Over Plane)
15 Calculate intermolecular orbital overlap
17 Generate Fock/KS matrix based on orbital energies and coefficients
18 Yoshizawa's electron transport route analysis
19 Generate promolecular .wfn file from fragment wavefunctions
20 Calculate Hellmann-Feynman forces
21 Calculate properties based on geometry information for specific atoms
22 Detect pi orbitals, set occupation numbers and calculate pi composition
23 Fit function distribution to atomic value
24 Obtain NICS_ZZ value for non-planar or tilted system
-1 Return
0 Start calculation for HOMA!
1 Adjust parameters for HOMA calculation
2 Start calculation for Bird aromaticity index!
3 Adjust a and b parameters for Bird aromaticity index calculation
4 Adjust reference V parameter for Bird aromaticity index calculation
Current reference bond length (Angstrom) and sigma parameters:
B -C : 1.4235 104.5070
B -N : 1.4020 72.0300
C -C : 1.3880 257.7000
C -N : 1.3340 93.5200
C -O : 1.2650 157.3800
C -P : 1.6980 118.9100
C -S : 1.6770 94.0900
N -N : 1.3090 130.3300
N -O : 1.2480 57.2100
Input indices of the atoms involved in the ring, e.g. 1,5,6,7,8,12
(Input q can return)
Atom pair Contribution Bond length(Angstrom)
Error: Missing reference parameter for B -B
Input indices of the atoms involved in the ring, e.g. 1,5,6,7,8,12
(Input q can return)