Q-Chem Webinar 17

Q-Chem 4.2: An Engine for Innovation

Anna Krylov
Presented by Prof. Anna Krylov, Prof. Daniel Lambrecht, Prof. John Herbert and Zhengting Gan on

Anna Krylov is a Professor of Chemistry at the University of Southern California. She is a world-renowned theoretical chemist and is especially known for her advancement of CCSD, EOM-CCSD and spin flip methods.

Daniel Lambrecht is an Assistant Professor of Chemistry at the University of Pittsburgh, and specializes in computational studies of catalysis, spectroscopy and materials. He has made vital contributions to Q-Chem's MP2, molecular dynmamics and density embedding capabilities.

John Herbert is an Associate Professor of Chemistry at Ohio State University. He has led cutting-edge research on the development of new excited states density functionals, QM/MM methodologies, implicit solvation models, fragmentation methods, and other biochemical and photochemical simulation techniques, which has led to a wide range of improvements to the Q-Chem software.

Zhengting Gan is Q-Chem's Head of Software Development and Head of Customer Relations. Among his numerous contributions to Q-Chem, he has significantly advanced Q-Chem's parallel capabilities (especially for DFT calculations), and has also modernized Q-Chem's coding framework for faster DFT and TDDFT calculations.


Abstract

This webinar covers some of the most exciting new features and new improvements in the recent Q-Chem 4.2 release, and it consists of short presentations from four key developers of Q-Chem. Prof. Anna Krylov will provide a brief summary of the latest advances to our CCSD and EOM-CCSD module. Prof. Daniel Lambrecht will demonstrate the density embedding methods from his group. Prof. John Herbert will introduce his XSAPT methods for homogeneous QM/MM calculations on molecular clusters. Finally, Dr. Zhengting Gan will review Q-Chem's parallel capabiity for DFT calculations, which has been significantly improved thanks to his recent OpenMP implementations.