NWChem: Open Source High-Performance Computational Chemistry
Open source graphical interface to various DFT/Quantum chemistry codes
Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure 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
SEMIEMP:Open source code for semiempirical qunatum chemistry calculations
NWChem: Open Source High-Performance Computational Chemistry
Chebyshev propagator for RT-TDDFT module in NWChem
Python interface to compute thermodynamic analyses of spin crossover in molecules and solid state materials
YOU ARE IN A MAZE OF TWISTY LITTLE FORTRAN-FLAGS, ALL ALIKE.
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
Repository for performing a potential energy surface (PES) scan of n-butane using various quantum chemistry packages (CP2K, GAMESS, NWChem, Orca, Psi4, PySCF). Includes input setups, automation scripts, and analysis of dihedral energy profile of n-butane molecule.
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
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