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Coupled cluster theory with the polarizable continuum model of solvation
Author(s) -
Caricato Marco
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25710
Subject(s) - solvation , polarizable continuum model , excited state , coupled cluster , polarizability , embedding , wave function , statistical physics , implicit solvation , solvent effects , cluster (spacecraft) , ground state , chemistry , computational chemistry , molecule , physics , quantum mechanics , solvent , computer science , organic chemistry , artificial intelligence , programming language
Abstract The environment may significantly affect molecular properties. Thus, it is desirable to account explicitly for these effects on the wave function and its derivatives, especially when the latter are evaluated with accurate methods, such as those belonging to coupled cluster (CC) theory. In this tutorial review, we discuss how to combine CC methods with the polarizable continuum model of solvation (PCM). We describe useful approximations that include the solvent response to the correlation and excited state equations while maintaining the computational cost comparable to in vacuo calculations. Although applied to PCM, the theoretical framework presented in this review is general and can be used with any polarizable embedding model. Representative applications of the CC‐PCM method to ground and excited state properties of solvated molecules are presented, and comparisons with experiment, and between the full and approximate schemes are discussed.