New in Q-Chem 6.0

We are pleased to present the sixth major release of the Q-Chem ab inito quantum chemistry software package, Q-Chem 6.0. Highlights in our new package include:

Next-generation interface of Q-Chem with external tools (generation of archive files in the HDF5 format)
New geometry optimizer for ground and excited state calculations
Analytic frequency calculations and orbital Hessians with the VV10 functional (Jiashu Liang)
Developments in the nuclear-electronic orbital (NEO) family of methods, including NEO-CCSD and analytical gradients and Hessians for NEO-TDDFT (Zhen (Coraline) Tao, Patrick E. Schneider, Fabijan Pavosevic, Sharon Hammes-Schiffer)
CCSD optical rotation evaluation (Josefine Andersen, Kaushik Nanda)

The Q-Chem 6.0 release log contains a complete list of new features and improvements.

Watch webinar “Q-Chem 6: Dawn Of The Next Generation”