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.
A new formulation of the PCM solvation method: PCM-QINTn RID E-4986-2010
POMELLI, CHRISTIAN SILVIO;
1997-01-01
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.File in questo prodotto:
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