NWChem: Open Source High-Performance Computational Chemistry

Open source graphical interface to various DFT/Quantum chemistry codes

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

SEMIEMP:Open source code for semiempirical qunatum chemistry calculations

Massively parallel electronic structure code for experimentation

NWChem: Open Source High-Performance Computational Chemistry

Chebyshev propagator for RT-TDDFT module in NWChem

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

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

Automated NMR Chemical Shift Calculation

Run sets of computational chemistry calculations in batch.

Singularity Recipe for NWChem

NWChem output parser

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

Queue for quantum chemistry software.

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…

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

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

Easily submit job inputs to different clusters.