Q-Chem Webinar 51

Implicit Solvation Models in Q-Chem, for Ground and Excited States

Presented by Prof. John Herbert on 2021-05-26

John M. Herbert received his PhD in 2003 from the University of Wisconsin-Madison and has been a faculty member at Ohio State University since 2006, where he has successfully supervised 12 PhD degrees. His research interests lie in condensed-phase spectroscopy, intermolecular interactions, and the electron correlation problem.  

Abstract

This talk will provide an overview of dielectric continuum implicit solvent models available in Q-Chem.  For ground-state properties, these include several SMx models along with PCMs. Nonequilibrium versions of PCMs are available that afford corrections for vertical excitation and vertical ionization energies. Finally, a Poisson Equation Solver (PEqS) is available that can provide arbitrary, anisotropic dielectric boundary conditions for electronic structure calculations.