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.