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.