A Self-consistent Reaction Field Model of Solvation Using Distributed Multipoles. II: Second Energy Derivatives and Application to Vibrational Spectra

2006 ◽  
Vol 116 (4-5) ◽  
pp. 664-669 ◽  
Author(s):  
Daniel Rinaldi ◽  
Alain Bouchy ◽  
Jean-Louis Rivail
Keyword(s):  
Vibrational Spectra ◽  
Field Model ◽  
Reaction Field ◽  
Energy Derivatives ◽  
Self Consistent

A self-consistent reaction field model of solvation using distributed multipoles. I. Energy and energy derivatives

2004 ◽  
Vol 120 (5) ◽  
pp. 2343-2350 ◽  
Author(s):  
Daniel Rinaldi ◽  
Alain Bouchy ◽  
Jean-Louis Rivail ◽  
Valerie Dillet
Keyword(s):  
Field Model ◽  
Reaction Field ◽  
Energy Derivatives ◽  
Self Consistent

Proton Transfer in the Mono- and the Dihydrated Complexes of HF and HCl: An MP2/6-31+G ab Initio Study in the Self-Consistent Reaction Field Model of Solvation

1994 ◽  
Vol 98 (6) ◽  
pp. 1601-1607 ◽  
Author(s):  
Christophe Chipot ◽  
Leonid G. Gorb ◽  
Jean Louis Rivail
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Field Model ◽  
The Self ◽  
Ab Initio Study ◽  
Reaction Field ◽  
Self Consistent

Combined Density Functional, Self-Consistent Reaction Field Model of Solvation

1995 ◽  
Vol 99 (3) ◽  
pp. 921-924 ◽  
Author(s):  
Richard J. Hall ◽  
Mark M. Davidson ◽  
Neil A. Burton ◽  
Ian H. Hillier
Keyword(s):  
Density Functional ◽  
Field Model ◽  
Reaction Field ◽  
Self Consistent

The Self-Consistent Reaction Field Model for Molecular Computations in Solution

1991 ◽  
pp. 79-92 ◽  
Author(s):  
Jean-Louis Rivail ◽  
Daniel Rinaldi ◽  
Manuel F. Ruiz-Lopez
Keyword(s):  
Field Model ◽  
The Self ◽  
Reaction Field ◽  
Self Consistent ◽  
Molecular Computations

Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges

2007 ◽  
Vol 3 (6) ◽  
pp. 2011-2033 ◽  
Author(s):  
Aleksandr V. Marenich ◽  
Ryan M. Olson ◽  
Casey P. Kelly ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Field Model ◽  
Nonaqueous Solutions ◽  
Reaction Field ◽  
Partial Charges ◽  
Self Consistent

Intramolecular electron correlation in the self-consistent reaction field model of solvation. A MP2/6-31G** ab initio study of the NH3HCl complex

1992 ◽  
Vol 191 (3-4) ◽  
pp. 287-292 ◽  
Author(s):  
Christophe Chipot ◽  
Daniel Rinaldi ◽  
Jean-Louis Rivail
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Field Model ◽  
The Self ◽  
Ab Initio Study ◽  
Reaction Field ◽  
Self Consistent
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