A MULTICONFIGURATION SELF-CONSISTENT REACTION FIELD RESPONSE METHOD

Authors
MIKKELSEN KV JORGENSEN P JENSEN HJA
Citation
Kv. Mikkelsen et al., A MULTICONFIGURATION SELF-CONSISTENT REACTION FIELD RESPONSE METHOD, The Journal of chemical physics, 100(9), 1994, pp. 6597-6607
Citations number
36
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
100
Issue
9
Year of publication
1994
Pages
6597 - 6607
Database
ISI
SICI code
0021-9606(1994)100:9<6597:AMSRFR>2.0.ZU;2-7
Abstract
A multiconfiguration self-consistent reaction field linear response me thod is presented for calculating frequency-dependent molecular proper ties as well as electronic excitation energies and transition moments of solvated molecules. Sample calculations are presented of a solvated water molecule and show a substantial dependence on the properties of the surrounding solvent. The solvent effect cannot be described as a correction to the vacuum value involving simple scalar factors.