Abstract
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
Keywords
SolvationMultipole expansionPolarizable continuum modelElectronic structureConductorImplicit solvationLinear scaleScalingPolarizabilityStatistical physicsMoleculeComputational chemistryChemistryMaterials scienceComputer sciencePhysicsQuantum mechanicsMathematics
Affiliated Institutions
Related Publications
Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on ab Initio Reaction Field Calculations
We describe several improvements to the reaction field model for the ab initio determination of solvation effects. First, the simple spherical cavity model is expanded to includ...
Continuum solvation models: A new approach to the problem of solute’s charge distribution and cavity boundaries
In continuum solvation models the definition of a cavity that embeds the solute molecule leads to problems related to the portion of solute’s electronic charge lying outside its...
Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods
We examine the state of the art of the solvation procedure called the polarizable continuum model (PCM), focusing our attention on the basic properties: energy of the solute, so...
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and pos...
A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
A set of rules for determining the atomic radii of spheres used to build the molecular cavities in continuum solvation models are presented. The procedure is applied to compute ...
Publication Info
- Year
- 2003
- Type
- article
- Volume
- 24
- Issue
- 6
- Pages
- 669-681
- Citations
- 7710
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
7710
OpenAlex
Cite This
Maurizio Cossi,
Nadia Rega,
Giovanni Scalmani
et al.
(2003).
Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model.
Journal of Computational Chemistry
, 24
(6)
, 669-681.
https://doi.org/10.1002/jcc.10189
Identifiers
- DOI
- 10.1002/jcc.10189