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https://github.com/tybalduf/ezelec
Simple electronic structure package.
https://github.com/tybalduf/ezelec
chemistry electronic-structure hartree-fock molecule
Last synced: about 2 months ago
JSON representation
Simple electronic structure package.
- Host: GitHub
- URL: https://github.com/tybalduf/ezelec
- Owner: TyBalduf
- License: gpl-3.0
- Created: 2021-12-16T05:32:56.000Z (about 3 years ago)
- Default Branch: main
- Last Pushed: 2021-12-18T04:54:10.000Z (about 3 years ago)
- Last Synced: 2024-02-29T20:29:38.981Z (10 months ago)
- Topics: chemistry, electronic-structure, hartree-fock, molecule
- Language: Python
- Homepage:
- Size: 38.1 KB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# EZElec
Simple reference implementations of an electronic structure
engine in Python.
Currently just RHF energies and a basis molecule model, but plan to
add other post-SCF methods (MP2, CCSD) and geometry optimizations.