Q-Chem 6.0 Features

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 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)

• Projection-based embedding with complex basis functions (Valentina Parravicini, Thomas Jagau)

• Complex-valued CC2, RI-CC2, and RI-CCSD (Cansu Utku, Garrette Paran, Thomas Jagau)

• EOM oscillator strengths in velocity and mixed gauges (Josefine Andersen, Sonia Coriani)

• Pairwise fragment excitation energy decomposition analysis (EDA) in QM/EFP calculations (Lyudmila Slipchenko)

• ...and many more! Visit the release log on our website for a full list.