Q-Chem

Overview

Our group has a license to  Q-Chem  (CPU version), which is a molecular DFT code. Q-Chem's main benefit is that it has many of the newest methods implemented in it, such as modern density functionals and various energy decomposition analyses. However, it does not contain some of the widely used algorithms to speed up calculations, like the RI approximation and related methods. This means that Q-Chem is often too slow for day-to-day use in our group, but it is still useful for specific analyses.

License

To use Q-Chem, email  cses@princeton.edu  from your Princeton email account and request to be added to the Q-Chem license. Provide them your NetID and let them know this is the joint license between the Kingsbury and Rosen groups.