Coupled Cluster Calculations in Solution with the Polarizable Continuum Model of Solvation

Coupled cluster theory (CC) provides very accurate estimates of energies and molecular properties. Such calculations are often limited to gas-phase species due to the large computational cost of this level of theory; however, most of the chemical phenomena take place in solution. We propose an effic...

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Bibliographic Details
Published in:The journal of physical chemistry letters 2010-08, Vol.1 (15), p.2369-2373
Main Authors: Caricato, Marco, Scalmani, Giovanni, Trucks, Gary W, Frisch, Michael J
Format: Article
Language:English
Subjects:
Molecular Structure, Quantum Chemistry, General Theory
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Summary:Coupled cluster theory (CC) provides very accurate estimates of energies and molecular properties. Such calculations are often limited to gas-phase species due to the large computational cost of this level of theory; however, most of the chemical phenomena take place in solution. We propose an efficient implementation of the polarizable continuum model of solvation (PCM) with the coupled cluster singles and doubles method (CCSD) to take into account the solvent effects on the ground-state energy and geometry. Differently from atomistic representations, the PCM approach does not require conformational sampling of the solvent molecules and naturally describes mutual polarization effects between solute and solvent. Applications of the CCSD-PCM method to representative molecules are presented.
ISSN:1948-7185
1948-7185
DOI:10.1021/jz1007593