Software

The main software used for our quantum chemistry calculations is the Q-Chem open-teamware package.

Q-Chem Website
Trac Developer Website
Q-Chem User Forum

Third-Party Software

MB-Fit GitHub from Paesani Lab

Cube-Toolz for manipulating cube files (new)

GAMESS

Coming Soon: GitHub for Vibrational Simulation Software

The current version of our anharmonic vibration simulation code will be available here.