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Analytical expressions of the free energy derivatives for molecules in solution. Application to the geometry optimization
Author(s) -
Cossi Maurizio,
Tomasi Jacopo,
Cammi Roberto
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560876
Subject(s) - solvation , energy minimization , polarizability , computation , molecule , polarizable continuum model , computational chemistry , molecular geometry , chemistry , classical mechanics , physics , mathematics , algorithm , organic chemistry
We have developed and implemented analytical expressions of the free energy derivatives for molecules in solution with respect to nuclear coordinates. The solvation is described with the Polarizable Continuum Model, in which the solute molecules are embedded in cavities of realistic shape: no further approximations are introduced for the computation of derivatives. We report some test calculations of analytical derivatives, compared to numerical results. An application to the geometry optimization of acetaldehyde and N ‐methylformamide in water is presented. © 1995 John Wiley & Sons, Inc.