A simple implementation of the Hartree-Fock algorithm. It uses a STO-6G basis set which is generated from each Slater exponent in the input file. The following calculations can be performed (in a rather rudimentary manner):
- RHF
- UHF
- RMP2
- geometry optimization (numerical, gradient descent)
- optimization of Slater exponents (numerical, gradient descent)
- charge density along z-axis
- Mulliken charges
- normalization check
This program was written in the context of the Quantum Chemistry II course taught in the summer term of 2021.
The program was developed using the Fortran Package Manager (fpm).
Run with fpm run -- molecules/h2.in.
This project is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
This project contains a minimal, redistributed version of LAPACK, which is available under a BSD 3 clause license.
Also check the Quantum Chemistry II course page for further information.