Analytical second derivatives of the free energy in solution by the reference interaction site model self-consistent field explicitly including constrained spatial electron density distribution-Reference-Cited by-同舟云学术

Analytical second derivatives of the free energy in solution by the reference interaction site model self-consistent field explicitly including constrained spatial electron density distribution

Published:2021-11-28 Issue:20 Volume:155 Page:204102
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Yokogawa Daisuke¹^ORCID,Suda Kayo¹^ORCID

Affiliation:

1. Graduate School of Arts and Sciences, The University of Tokyo, 3-8-1 Komaba, Meguro-ku, Tokyo 153-8902, Japan

Funder

Japan Society for the Promotion of Science

Institute for Quantum Chemical Exploration

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0067248

Reference60 articles.

1. Derivative studies in hartree-fock and møller-plesset theories

2. Molecular gradients and hessians implemented in density functional theory

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4. Analytic evaluation of second derivatives using second-order many-body perturbation theory and unrestricted Hartree—Fock reference functions

5. Analytic energy second derivatives for general MCSCF wave functions

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