Linear response theory for the polarizable continuum model

We present the extension of the linear response formalism to the polarizable continuum model (PCM) used to study solvent effects on molecular electronic structures and properties. The most relevant formal aspects of the theory are discussed and numerical applications at the random phase approximatio...

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Veröffentlicht in:The Journal of chemical physics 1999-05, Vol.110 (20), p.9877-9886
Hauptverfasser: Cammi, Roberto, Mennucci, Benedetta
Format: Artikel
Sprache:eng
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Zusammenfassung:We present the extension of the linear response formalism to the polarizable continuum model (PCM) used to study solvent effects on molecular electronic structures and properties. The most relevant formal aspects of the theory are discussed and numerical applications at the random phase approximation (RPA-PCM) level for the calculation of static and dynamic polarizabilities and magnetic shielding tensors, are also presented. In particular, the nuclear magnetic shielding tensors are obtained by a generalization of the localized orbital/local origin (LORG) approach.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.478861