A multiconfiguration self-consistent reaction field response method
- 1 May 1994
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 100 (9) , 6597-6607
- https://doi.org/10.1063/1.467069
Abstract
A multiconfiguration self-consistent reaction field linear response method is presented for calculating frequency-dependent molecular properties 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.Keywords
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