Some tools for creating quantum chemistry input files; does things with Psi4 and gamess, mostly. So far it reads in XYZ formatted molecular coordinates and writes input files for GAMESS/Psi4 calculations.
This repository was archived by the owner on Feb 24, 2025. It is now read-only.
jasonrig/molecule-utils
Folders and files
| Name | Name | Last commit date | ||
|---|---|---|---|---|