bzkarimi / HF

A simple HF code

RHF

A simple RHF code

Copyright © 2016 Borna Zandkarimi

General comments regarding the code:

1. In the "makefile" please change LIB to the directory in which the LAPACK is installed.
2. All calculations were done in atomic units.
3. 1s primitive Gaussian functions were used.
4. The basis sets are in a file named "Basis.txt".
5. The coordinates of atoms are in a file named "input.xyz".
6. The final results will be saved in a file named "Output.txt".
7. The description of each variable can be found as comment in the header of "HF.f90".

Basis.txt:

Title
Basis set
atom1name     atomcharge     slater-exponent(for scaling)
Gaussian-coefficient     Gaussian-exponent
Gaussian-coefficient     Gaussian-exponent
.
.
.
atom2name     atomcharge     slater-exponent(for scaling)
Gaussian-coefficient     Gaussian-exponent
Gaussian-coefficient     Gaussian-exponent
.
.
.

Input.xyz:

atom1     x     y     z
atom2     x     y    z
.     .     .     .
.     .     .     .
.     .     .     .