Linear response properties for solvated molecules described by a combined multiconfigurational self-consistent-field/molecular mechanics model

Linear response properties for solvated molecules described by a combined multiconfigurational self-consistent-field/molecular mechanics model

A multiconfigurational self-consistent-field/molecular mechanics (MC-SCF/MM) linear response method that includes polarization effects is presented for calculating molecular properties of solvated systems. Accessible properties include frequency-dependent molecular polarizabilities, electronic excit...

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Veröffentlicht in:The Journal of chemical physics 2002-03, Vol.116 (9), p.3730-3738
Hauptverfasser: Poulsen, Tina D., Ogilby, Peter R., Mikkelsen, Kurt V.
Format: Artikel
Sprache:eng
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Zusammenfassung:A multiconfigurational self-consistent-field/molecular mechanics (MC-SCF/MM) linear response method that includes polarization effects is presented for calculating molecular properties of solvated systems. Accessible properties include frequency-dependent molecular polarizabilities, electronic excitation energies, and transition moments. Sample calculations are presented for H2O in aqueous solution.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1436478