Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications

E. Cancès; B. Mennucci; J. Tomasi

doi:10.1063/1.476559

Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications

E. Cancès
, B. Mennucci
, J. Tomasi

Dipartimento di Chimica e Chimica Industriale
University of Pisa

Research output: Contribution to journal › Article › peer-review

115 Citations (Scopus)

Abstract

We present some numerical applications of a new method addressed to compute analytical derivatives of free energies for continuum solvation models. The examples reported refer to quantum chemical calculations of geometry optimizations at both Hartree-Fock and Density Functional level. When implemented within the solvation method known as Integral Equation 1998 American Institute of Physics.

Original language	English
Pages (from-to)	260-266
Number of pages	7
Journal	Journal of Chemical Physics
Volume	109
Issue number	1
DOIs	https://doi.org/10.1063/1.476559
Publication status	Published - 1 Jan 1998

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AB - We present some numerical applications of a new method addressed to compute analytical derivatives of free energies for continuum solvation models. The examples reported refer to quantum chemical calculations of geometry optimizations at both Hartree-Fock and Density Functional level. When implemented within the solvation method known as Integral Equation 1998 American Institute of Physics.

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Analytical derivatives for geometry optimization in solvation continuum models. II. Numerical applications

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