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

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...

Full description

Saved in:
Bibliographic Details
Published in:Journal of computational chemistry 2003-04, Vol.24 (6), p.669-681
Main Authors: Cossi, Maurizio, Rega, Nadia, Scalmani, Giovanni, Barone, Vincenzo
Format: Article
Language:English
Subjects:
C-PCM
conductor-like model
solvation
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.10189