Q-Chem Webinar 23

New Features in the Q-Chem 4.4 Release

Evgeny Epifanovsky
Presented by Evgeny Epifanovsky on

Dr. Evgeny Epifanovsky obtained his Ph.D. from the University of Southern California.   He has been a Q-Chem developer since 2006, and a Q-Chem staff scientist since 2011.  A key developer of Q-Chem's coupled-cluster module for both ground-state and excited-state calculations, he has also made numerous other contributions to the Q-Chem software.


Abstract

In this webinar, we are going to present several key new features in the Q-Chem 4.4 release. They include:

wB97X-V, B97M-V, wB97M-V functionals; occ-RI-K method for accelerating energy and gradient calculations using hybrid and range-separated functionals; a fast Hessian-free method for characterizing stationary points on the potential energy surface; ab initio Frenkel-Davydov exciton model for computing excited states of molecular complexes; QM/MM zeolite reaction calculations.