A simple Hartree-Fock implementation in Julia
Julia
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README.md
heh_pes.gp
hf.jl

README.md

hartree-fock

A simple one dimensional restricted closed-shell Hartree-Fock implementation based upon the examples in "Modern Quantum Chemistry" by Szabo and Ostlund.

The program is written in Julia and when run it will calculate the energy for H2 and HeH+ and verify that the energies are correct. It will also calculate the energy of HeH+ for a range of bond lengths and write this information to the file heh_pes.dat. The potential energy surface can be visualized with the supplied gnuplot script heh_pes.gp.