#
nwchem
Here are 4 public repositories matching this topic...
Create ensemble-average partial charge input files for NWChem compatible with the GLYCAM force field.
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Updated
May 24, 2023 - Python
Open source graphical interface to various DFT/Quantum chemistry codes
dft
graphical-interface
density-functional-theory
nwchem
quantum-chemistry
quantum-espresso
abinit
exciting
feff
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Updated
Dec 8, 2022 - Python
Queue for quantum chemistry software.
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Updated
Mar 31, 2018 - Python
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