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.
|Autori:||Pomelli C; Tomasi J|
|Titolo:||A new formulation of the PCM solvation method: PCM-QINTn RID E-4986-2010|
|Anno del prodotto:||1997|
|Digital Object Identifier (DOI):||10.1007/s002140050201|
|Appare nelle tipologie:||1.1 Articolo in rivista|