A new formulation of the PCM solvation method: PCM-QINTn

descriptionPublicationkeyboard_double_arrow_right Article 28 Apr 1997Publisher:Springer Science and Business Media LLCJournal:Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), volume 96, pages 39-43 (issn: 1432-881X, eissn: 1432-2234,

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Authors: Christian Silvio Pomelli; Jacopo Tomasi;

doi: 10.1007/s002140050201

A new formulation of the PCM solvation method: PCM-QINTn

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Abstract

A new formulation of the PCM electrostatic solution problem is proposed. Through a new derivation of the PCM-CLSn expression we propose an interpolation formula that improved the convergence: PCM-QINTn. All the available formulations are applied to the evaluation of the electrostatic component of the free energy of solvation for some molecular systems. In addition, PCM-QINT derivatives of G el with respect to atomic coordinates are evaluated. The computational costs are compared with those of PCM-direct formulation.

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