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