Q-Chem Webinar 3

Studying Excited States and Open-Shell Species with Q-Chem: A Friendly Guide to EOM-CC Methods

Anna Krylov
Presented by Prof. Anna Krylov 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.


Abstract

Q-Chem features a large set of methods targeting electronically excited and open-shell species. This webinar will focus on equation-of-motion coupled-cluster (EOM-CC) family of methods. EOM-CC is a robust single-reference methodology capable of describing complex multi-configurational wave-functions encountered in excited states, diradicals, triradicals, bond-breaking, and charge-transfer systems.

The presentation will begin with a general overview of EOM-CC formalism, illustrate its capabilities by examples, and then focus on practical aspects of performing EOM-CC calculations with Q-Chem.

Suggested preliminary reading: "Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space", Ann. Rev. Phys. Chem. 59, 433 (2008).