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.
Linear Response theory for the Polarizable Continuum Model
MENNUCCI, BENEDETTA
1999-01-01
Abstract
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.File in questo prodotto:
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