Q-Chem Webinar 50

What's New in Q-Chem 5.4?

Presented by Dr. Evgeny Epifanovsky on 2021-05-06

Dr. Evgeny Epifanovsky obtained his Ph.D. from the University of Southern California.  Evgeny is the Chief Operating Officer of Q-Chem, and he has been a Q-Chem developer since 2006. Dr. Epifanovsky joined Q-Chem as a 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

This presentation will introduce new features, improvements, and important changes that will be released as part of the upcoming Q-Chem 5.4:

• Overhauled library of basis sets and effective core potentials;
• New vibronic and resonance Raman spectroscopy capabilities (contribution from Prof. WanZhen Liang's group at Xiamen University);
• Methods to study molecules under external pressure or force (contribution from Dr. Tim Stauch's group at University of Bremen);
• An efficient QM/MM method to model molecules in complex environments: AIRBED (contribution from Prof. Nicholas Besley's group at University of Nottingham);
• New empirical dispersion correction for DFT: the DFT-D4 method (contribution from Prof. Stefan Grimme's group at University of Bonn);
• New implementation of algorithms for stable and efficient direct propagation of the time-dependent Kohn-Sham equation (contribution from Prof. John Herbert's group at Ohio State University);
• Advances in methods for modeling Auger spectroscopy and X-ray spectroscopy for L-edges (contributions from Prof. Anna Krylov's and Prof. Sonia Coriani's groups).