Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model-Reference-Cited by-同舟云学术

Efficient implementation of the analytical second derivatives of hartree–fock and hybrid DFT energies within the framework of the conductor‐like polarizable continuum model

Published:2019-04-02 Issue:20 Volume:40 Page:1816-1828
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Garcia‐Ratés Miquel¹^ORCID,Neese Frank¹

Affiliation:

1. Max‐Planck‐Institut für Kohlenforschung Kaiser‐Wilhelm‐Platz 1, 45470, Mülheim an der Ruhr Germany

Funder

Deutsche Forschungsgemeinschaft

Max-Planck-Gesellschaft

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25833

Reference46 articles.

1. B. Mennucci R. Cammi In Continuum Solvation Models in Chemical Physics: From Theory to Applications 2007 John Wiley & Sons Chichester UK 1

2. Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

3. Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes

4. Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix-inversion procedures and the renormalization of the apparent charges

5. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

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