A simple RHF code
Copyright © 2016 Borna Zandkarimi
- In the "makefile" please change LIB to the directory in which the LAPACK is installed.
- All calculations were done in atomic units.
- 1s primitive Gaussian functions were used.
- The basis sets are in a file named "Basis.txt".
- The coordinates of atoms are in a file named "input.xyz".
- The final results will be saved in a file named "Output.txt".
- The description of each variable can be found as comment in the header of "HF.f90".
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
.
.
.
atom1 x y z
atom2 x y z
. . . .
. . . .
. . . .