https://github.com/lukaswittmann/hartree-fock

The Hartree-Fock algorithm, a method for approximating the wave function and energy of a quantum many-body system by assuming that the exact N-body wave function of the system can be adequately described by a single Slater determinant. The goal of this project is to implement the HF algorithm for the H2 molecule.
https://github.com/lukaswittmann/hartree-fock

hartree-fock mp2 quantum-chemistry rhf scf uhf

Last synced: 4 months ago
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The Hartree-Fock algorithm, a method for approximating the wave function and energy of a quantum many-body system by assuming that the exact N-body wave function of the system can be adequately described by a single Slater determinant. The goal of this project is to implement the HF algorithm for the H2 molecule.

• Host: GitHub
• URL: https://github.com/lukaswittmann/hartree-fock
• Owner: lukaswittmann
• Created: 2022-01-03T21:47:54.000Z (over 4 years ago)
• Default Branch: master
• Last Pushed: 2024-02-16T12:34:29.000Z (over 2 years ago)
• Last Synced: 2025-05-16T03:07:15.842Z (about 1 year ago)
• Topics: hartree-fock, mp2, quantum-chemistry, rhf, scf, uhf
• Language: Fortran
• Homepage:
• Size: 216 KB
• Stars: 1
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

          
A simple implementation of the Hartree-Fock algorithm. STO-nG basis sets are used, which are generated from Slater exponents given in the input file.

Some parts like the input reader and straightforward functions were taken from [marvinfriede](https://github.com/marvinfriede)'s [hartree-fock implementation](https://github.com/marvinfriede/hartree-fock).

Currently, the following algorithms are implemented:

- RHF and UHF

- RMP2

- Numerical gradient

- Charge density

- Mulliken population analysis

This program was written in the context of teaching the Quantum Chemistry II course myself.