Continuum Solvation for Finite and Infinite Periodic Systems in Crystal


Frédéric Labat
Chimie ParisTech, PSL University, Institute of Chemistry for Life and Health Sciences – UMR 8060, Chemical Theory and Modelling Group, F-75005 Paris


In this contribution, we present recent progress made in the generalized finite-difference continuum solvation model recently implemented in the CRYSTAL code [1,2], with applications both to finite molecular systems and infinite periodic ones such as polymers, nanotubes, helices, and surfaces. In particular, the self-consistent reaction-field procedure used to compute the electrostatic contribution to the solvation energy has recently been extended to consider a variety of atomic charges models belonging to the Class II and Class IV families [3,4].

March 8, 2022