publication . Article . Other literature type . 2003

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

Maurizio Cossi;
Restricted
  • Published: 30 Apr 2003 Journal: Journal of Computational Chemistry, volume 24, pages 669-681 (issn: 0192-8651, eissn: 1096-987X, Copyright policy)
  • Publisher: Wiley
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. ...
Subjects
arXiv: Physics::Chemical Physics
Powered by OpenAIRE Research Graph
Any information missing or wrong?Report an Issue