Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model

✍ Scribed by Maurizio Cossi; Nadia Rega; Giovanni Scalmani; Vincenzo Barone

• Publisher: John Wiley and Sons
• Year: 2003
• Tongue: English
• Weight: 199 KB
• Volume: 24
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.10189

✦ Synopsis

Abstract

The conductor‐like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequencies, and electronic properties in solution for any chemical system that can be studied in vacuo. Particular attention is devoted to large systems requiring suitable iterative algorithms to compute the solvation charges: the fast multipole method (FMM) has been extensively used to ensure a linear scaling of the computational times with the size of the solute. A number of test applications are presented to evaluate the performances of the method. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 669–681, 2003