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Continuous surface charge polarizable continuum models of solvation. I. General formalism

Scalmani, Giovanni, Frisch, Michael J.·2010·The Journal of Chemical Physics
DOI 10.1063/1.3359469
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Abstract

Continuum solvation models are appealing because of the simplified yet accurate description they provide of the solvent effect on a solute, described either by quantum mechanical or classical methods. The polarizable continuum model (PCM) family of solvation models is among the most widely used, although their application has been hampered by discontinuities and singularities arising from the discretization of the integral equations at the solute-solvent interface. In this contribution we introduce a continuous surface charge (CSC) approach that leads to a smooth and robust formalism for the PCM models. We start from the scheme proposed over ten years ago by York and Karplus and we generalize it in various ways, including the extension to analytic second derivatives with respect to atomic positions. We propose an optimal discrete representation of the integral operators required for the determination of the apparent surface charge. We achieve a clear separation between “model” and “cavity” which, together with simple generalizations of modern integral codes, is all that is required for an extensible and efficient implementation of the PCM models. Following this approach we are now able to introduce solvent effects on energies, structures, and vibrational frequencies (analytical first and second derivatives with respect to atomic coordinates), magnetic properties (derivatives with respect of magnetic field using GIAOs), and in the calculation more complex properties like frequency-dependent Raman activities, vibrational circular dichroism, and Raman optical activity.

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Metadata

Authors
Scalmani, G., & Frisch, M. J.
Venue
The Journal of Chemical Physics
Publisher
AIP Publishing
Published
2010-03-17
Volume
132
Issue
11
Pages
114110-114110
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
DOI
10.1063/1.3359469
OpenAlex
W2029961407
Cited by
2,716
References
0
FWCI
43.78
Type
journal article
Language
en
Open access
closed

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CoChat. (2026). Citation check: Continuous surface charge polarizable continuum models of solvation. I. General formalism. https://app.cochat.ai/papers/10.1063/1.3359469
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Scalmani, G., & Frisch, M. J. (2010). Continuous surface charge polarizable continuum models of solvation. I. General formalism. The Journal of Chemical Physics. https://doi.org/10.1063/1.3359469

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