NWChem: Open Source High-Performance Computational Chemistry
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
Open source graphical interface to various DFT/Quantum chemistry codes
YOU ARE IN A MAZE OF TWISTY LITTLE FORTRAN-FLAGS, ALL ALIKE.
NWChem: Open Source High-Performance Computational Chemistry
Queue for quantum chemistry software.
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
Massively parallel electronic structure code for experimentation
Chebyshev propagator for RT-TDDFT module in NWChem
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…
A fork from original gabedit repository at sourceforge with better NWChem support
SEMIEMP:Open source code for semiempirical qunatum chemistry calculations
Multiscale study of mechanical properties of hydrated calcium silicate with polyethylene aggregates.
Create ensemble-average partial charge input files for NWChem compatible with the GLYCAM force field.
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