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Simple Molecular Orbital Program Original Python Prototype Has been superseded by smop.cpp, which is a line-for-line port of the program to c++
  • Python 100%
2026年07月05日 11:21:12 -05:00
sample_inps add more samples 2026年07月05日 10:45:42 -05:00
basis.py Use more precise mass numbers 2026年07月03日 18:27:20 -05:00
eri.py ~5% speedup 2026年07月05日 10:02:50 -05:00
oei.py Shuffle things around and rewrite comments 2026年07月03日 19:06:03 -05:00
popanal.py Add bonding analysis 2026年07月04日 12:43:32 -05:00
README Add bonding analysis 2026年07月04日 12:43:32 -05:00
scf.py Output change 2026年07月05日 11:21:12 -05:00
smop.py Shuffle things around and rewrite comments 2026年07月03日 19:06:03 -05:00
utils.py Use simpler Boys function formula 2026年07月03日 18:14:56 -05:00 

SIMPLE MOLECULAR ORBITAL PROGRAM
This is my LCAO-MO-SCF code. It is meant to be simple and pedagogical, and because of
this there are very few bells and whistles. It is meant to be a working demonstration
of the principles of computational MO theory, and nothing more!
I have implemented single-point RHF/STO-3G, as well as Mulliken and Lowdin Population
Analysis, dipole moments, and bonding analysis. Basis set parameters were taken from
the Basis Set Exchange.
The following sources are cited because of their very real influence on the design of the program:
Student-Friendly Guide to Molecular Integrals
Kevin V. Murphy, Justin M. Turney, and Henry F. Schaefer III
Journal of Chemical Education 2018 95 (9), 1572-1578
DOI: 10.1021/acs.jchemed.8b00255 
Szabo, A. and Ostlund, N.S. (1996) Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory.
Courier Corporation. 
A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community. Benjamin P. Pritchard, Doaa
Altarawy, Brett Didier, Tara D. Gibson, Theresa L. Windus. J. Chem. Inf. Model. 2019, 59(11), 4814-4820, doi:10.1021
acs.jcim.9b00725. 
I also am using the integral formulas from Gaussian Basis Sets and Molecular Integrals,
which is authored by T Helgaker & P R Taylor, but I don't know how to put it in here
In addition, I have consulted Bond Order and Valence Indices: A Personal Account by I. Mayer to implement bonding