The Simple Molecular Orbital Program
Now written in native code!
- C++ 98.7%
- Makefile 1.3%
| include | commenting drive | |
| sample_inps | first commit | |
| src | fix the comments | |
| c6h6.out | sample output for benzene | |
| Makefile | better compiler flags | |
| README | Update README | |
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. It is written in C++, and it uses Eigen and Boost. It has a regular old GNU makefile too. 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