Q-Chem Webinar 40

What's New in Q-Chem 5.3

Evgeny Epifanovsky
Presented by Evgeny Epifanovsky on

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

In this webinar, we are going to present several new features and enhancements that will be available in the Q-Chem 5.3 release. Some of these features were developed by the Q-Chem team and many more were contributed by our developer community. Here are some of the highlights:

  • Improved TD-DFT capabilities: enhanced performance and support for meta-GGA functionals for geometry optimizations and vibrational frequency analysis;
  • New capabilities for accelerated computing using NVIDIA GPUs;
  • Comprehensive suite of methods for modeling core-level spectroscopy: capabilities to model X-ray absorption and emission spectroscopy at the TD-DFT, ADC, EOM levels of theory;
  • Nuclear-electronic orbital (NEO) methods: HF, DFT, TD-DFT;
  • Extended symmetry-adapted perturbation theory with many-body dispersion; and
  • Modeling of resonance Raman spectroscopy.