Webinar 51 by John Herbert: Implicit Solvation Models in Q-Chem, for Ground and Excited States

Recording: Webinar 51: Implicit Solvation Models in Q-Chem, for Ground and Excited States - YouTube

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.

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FYI, this webinar was structured around my recent review article that you can find here: https://doi.org/10.1002/wcms.1519. Feel free to email me for a copy if you don’t have access to WIRES-CMS.