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Linear response properties of liquid water calculated using CC2 and CCSD within different molecular mechanics methods

Authors :
Osted, Anders
Kongsted, Jacob
Mikkelsen, V.
Christiansen, Ove
Source :
Journal of Physical Chemistry A. Oct 14, 2004, Vol. 108 Issue 41, 8646-8658
Publication Year :
2004

Abstract

The study presents linear response properties and excitation energies of liquid water calculated using different molecular mechanic approaches within coupled cluster theory. The study concluded that the CC2/MM response properties and excitation energies deviate somewhat from the corresponding CCSD/MM results.

Details

Language :
English
ISSN :
10895639
Volume :
108
Issue :
41
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.124043190