NWChem: Open Source High-Performance Computational Chemistry

• UpdatedMar 15, 2025
• Fortran

Open source graphical interface to various DFT/Quantum chemistry codes

• UpdatedDec 8, 2022
• Python

The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL

• UpdatedMay 31, 2019
• C

SEMIEMP:Open source code for semiempirical qunatum chemistry calculations

• UpdatedDec 25, 2020
• Fortran

Massively parallel electronic structure code for experimentation

• UpdatedMay 15, 2024
• C++

NWChem: Open Source High-Performance Computational Chemistry

• UpdatedFeb 8, 2025
• Fortran

Chebyshev propagator for RT-TDDFT module in NWChem

• UpdatedMay 30, 2021
• Fortran

Automated NMR Chemical Shift Calculation

• UpdatedJul 24, 2023
• Python

YOU ARE IN A MAZE OF TWISTY LITTLE FORTRAN-FLAGS, ALL ALIKE.

• UpdatedJul 9, 2016
• Shell

Automated compilation of NWChem on RHEL, CentOS, and Ubuntu.

• UpdatedDec 10, 2021
• Shell

Run sets of computational chemistry calculations in batch.

• UpdatedFeb 28, 2019
• Shell

NWChem output parser

• UpdatedSep 26, 2017
• Nim

The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL

• UpdatedJun 16, 2017
• C

Singularity Recipe for NWChem

• UpdatedDec 7, 2017
• Roff

Statistical model(s) for the prediction of NMR one-bond proton-carbon coupling constants to aid in computer assisted structure elucidation. The models are based on quantitative structure property descriptors calculated from mined literature data. Predictions were benchmarked against one-bond proton-carbon values computed via a quantum-mechanical…

• UpdatedOct 24, 2017
• HTML

Queue for quantum chemistry software.

• UpdatedMar 31, 2018
• Python

A fork from original gabedit repository at sourceforge with better NWChem support

• UpdatedMay 18, 2016
• C

Create ensemble-average partial charge input files for NWChem compatible with the GLYCAM force field.

• UpdatedMay 24, 2023
• Python

Easily submit job inputs to different clusters.

• UpdatedJul 22, 2019
• Shell