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A new formulation of the PCM solvation method: PCM-QINTn |
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| Authors: | Christian Silvio Pomelli Jacopo Tomasi |
| Affiliation: | (1) Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy, IT;(2) Dipartimento di Chimica e Chimica Industriale, Universitá degli Studi di Pisa, Via Risorgimento 35, I-56124 Pisa, Italy e-mail: tomdsi@dcci.unipi.it, IT |
| 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. Received: 21 October 1996 / Accepted: 7 January 1997 |
| Keywords: | : Polarizable continuum model Free energy of solvation Free energy derivatives |
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