gaussian16

There are 8 repositories under gaussian16 topic.

polyluxus/tools-for-g16.bash
A collection of tools for the help with Gaussian 16.
Language:Shell29 3 478
aspuru-guzik-group/xtb-gaussian
A wrapper to run xtb inside Gaussian.
Language:Perl20 8 47
WMCSameeraGroup/pyqmmm
Python interface for subtractive QM/MM calculations with AMOEBA polarizable force field using Gaussian16 and Tinker.
Language:Python5 1 02
tomaszborowski/prm2gaussian
python3 script converting Amber prmtop and prmcrd files into Gaussian input file
Language:DIGITAL Command Language31
HideyoshiNakazone/CrystalPol
Python Program for Charge Polarization of Crystals Using Gaussian16
Language:Python2 1 00
HideyoshiNakazone/DicePlayer
Python Program for Molecular Optimization in Non-Vacuum Mediums
Language:Python20
Sumner-Group/Gaussian-External-CFOUR
Script to couple CFOUR with Gaussian via the "External" keyword
Language:Shell2 1 01
CTM-ITODYS/ircbyhand
Fortran script for IRC using Freq calculation provide by Gaussian16
Language:Fortran1 1 00