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
ExcitationMoleculeAtomic physicsChemistryField (mathematics)SolventScalar (mathematics)Solvent effectsComputational chemistryMolecular physicsPhysicsQuantum mechanicsMathematics
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Publication Info
- Year
- 1994
- Type
- article
- Volume
- 100
- Issue
- 9
- Pages
- 6597-6607
- Citations
- 139
- Access
- Closed
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Cite This
Kurt V. Mikkelsen,
Poul Jo rgensen,
Hans Jørgen Aa. Jensen
(1994).
A multiconfiguration self-consistent reaction field response method.
The Journal of Chemical Physics
, 100
(9)
, 6597-6607.
https://doi.org/10.1063/1.467069
Identifiers
- DOI
- 10.1063/1.467069