6 skills found
polyluxus / Tools For G16.bashA collection of tools for the help with Gaussian 16.
aspuru-guzik-group / Xtb GaussianA wrapper to run xtb inside Gaussian.
Ayeshmadu / QM40 Dataset For MLQM40 is a QMx type of dataset which includes 150K molecules optimized from B3LYP/6-31G(2df,p) level of theory in the Gaussian16 with QM parameters, optimized coordinates, Mulliken charges and Local vibrational mode parameters as a quantitative measurer of the bond strengths.
WMCSameeraGroup / PyqmmmPython interface for subtractive QM/MM calculations with AMOEBA polarizable force field using Gaussian16 and Tinker.
tomaszborowski / Prm2gaussianpython3 script converting Amber prmtop and prmcrd files into Gaussian input file
MauricioCafiero / Gaussian16 Scripts And FunctionsUseful bash functions and scripts for running Gaussian 16 on Linux
