https://github.com/rcoteru/pyscf

A basic Python-based implementation of the closed-shell Hartree Fock SCF algorithm, supporting s-type orbitals only.
https://github.com/rcoteru/pyscf

cli master-project python quantum-chemistry

Last synced: about 1 year ago
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A basic Python-based implementation of the closed-shell Hartree Fock SCF algorithm, supporting s-type orbitals only.

• Host: GitHub
• URL: https://github.com/rcoteru/pyscf
• Owner: rcoteru
• License: gpl-3.0
• Created: 2021-10-13T08:37:24.000Z (over 4 years ago)
• Default Branch: main
• Last Pushed: 2021-12-25T09:56:15.000Z (over 4 years ago)
• Last Synced: 2025-01-16T05:13:47.433Z (over 1 year ago)
• Topics: cli, master-project, python, quantum-chemistry
• Language: Python
• Homepage:
• Size: 280 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

          
# pySCF

A basic, single-file Python-based implementation of the closed-shell Hartree Fock SCF algorithm, supporting s-type orbitals only. Example input files are provided, alongside some basis sets and their respective references.

- Single-point energy calculations with orbital population analysis (Mulliken, Löwdin)

- Calculates, reads and writes one and two-electron matrix elements.

- Supports [Gaussian](https://gaussian.com/) (.gbs) basis sets from [BSE](https://www.basissetexchange.org/)

## Usage

In order to use the script, just open a terminal (Linux) in the repo folder and run:

```bash

pySCF.py [options] [input_file] > [output_file]

```

#