Python library for reading, writing, and converting computational chemistry file formats and generating input files.
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Updated
Jul 14, 2024 - Python
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals
Set of quantum chemistry programs and libraries
AI-enhanced computational chemistry
QuAcK: a software for emerging quantum electronic structure methods
Variational Quantum Monte Carlo for a molecule, using Fokker-Planck/Langevin approach
VASP Syntax for the VIM editor
The Merced Quantum Chemistry Package
A tool to select a subset of most representative conformers from a large conformational ensemble.
Upstream coupled cluster code
An implementation of Quantum Monte Carlo in Python
A simple batch submission script to submit jobs to AutoDock Vina on Linux and MacOS developed by Bhavesh Ashok.
Configuration Interaction Program written in pure Rust.
[ARCHIVE/2008] Hartree-Fock-Roothan method (F77)
Regrettably, I had to write myself a vasp file parser
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