Effective generation of molecular cavities in polarizable continuum model by DefPol procedure

✍ Scribed by Pomelli, Christian Silvio; Tomasi, Jacopo; Cossi, Maurizio; Barone, Vincenzo

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 358 KB
• Volume: 20
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/(sici)1096-987x(199912)20:16<1693::aid-jcc2>3.0.co;2-b

✦ Synopsis

A new computational strategy for the building of molecular cavities (named DefPol) has been linked to the most recent implementation of the polarizable continuum model (PCM) for the representation of solvent effects on physicochemical properties of large molecules. Free energies, analytical gradients, and Hessians can be computed in this framework in the rigid cavity approximation. Coupling DefPol cavities with a number of other recent improvements of the standard algorithm (e.g., effective use of symmetry, iterative procedures with linear scaling) significantly enlarges the dimensions of systems amenable to refined computations and strongly reduces the gap between computations for isolated molecules and in solution.