A collection of tools for the help with Gaussian 16.
-
Updated
Jan 20, 2020 - Shell
A collection of tools for the help with Gaussian 16.
A wrapper to run xtb inside Gaussian.
Python interface for subtractive QM/MM calculations with AMOEBA polarizable force field using Gaussian16 and Tinker.
python3 script converting Amber prmtop and prmcrd files into Gaussian input file
Python Program for Molecular Optimization in Non-Vacuum Mediums
Python Program for Charge Polarization of Crystals Using Gaussian16
Script to couple CFOUR with Gaussian via the "External" keyword
Fortran script for IRC using Freq calculation provide by Gaussian16
Add a description, image, and links to the gaussian16 topic page so that developers can more easily learn about it.
To associate your repository with the gaussian16 topic, visit your repo's landing page and select "manage topics."