Coupled Cluster/Molecular Mechanics Method: Implementation and Application to Liquid Water

Autor:	Kurt V. Mikkelsen, Ove Christiansen, Jacob Kongsted, and Anders Osted
Rok vydání:	2003
Předmět:	Water dimer Coupling (physics) Coupled cluster Chemistry Chemical physics Implicit solvation Phase (matter) Water model Solvation Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics Wave function
Zdroj:	The Journal of Physical Chemistry A. 107:2578-2588
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp022171r
Popis:	In this paper, we present theory and implementation of the first method which combines coupled cluster and molecular mechanics (CC/MM) theory. By introducing the interactions between the solute (QM) and the solvent (MM) molecules into a coupled cluster Lagrangian, we calculate interaction and solvation energies of condensed phase molecules. Also, we derive a hierarchy in the coupling between the two subsystems and thereby study the importance of including the solvent polarization directly into the optimization conditions of the solute wave function for calculation of energies. The method is tested on the water dimer. Furthermore, calculations of the interaction and solvation energies of liquid water are presented.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ac7ccfc6c49bac3fab9e78a82b7967c4 https://doi.org/10.1021/jp022171r Zobrazit plný text záznamu