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Analytic second derivatives from auxiliary density perturbation theory

Published:2016-12-14 Issue:22 Volume:145 Page:224103
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Delgado-Venegas Rogelio Isaac¹^ORCID,Mejía-Rodríguez Daniel¹^ORCID,Flores-Moreno Roberto²,Calaminici Patrizia¹,Köster Andreas M.¹

Affiliation:

1. Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000, Mexico

2. Departamento de Química, Universidad de Guadalajara, Boulevard Marcelino García Barragán 1421, Guadalajara, Jalisco 44430, Mexico

Funder

Consejo Nacional de Ciencia y Tecnología (CONACYT)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4971292

Reference79 articles.

1. Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

2. Ab initio computation of force constants. IV. The theoretical anharmonic force fields and vibrational frequencies of methylamine, methanol, and methanethiol

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

4. Analytic second derivatives in restricted Hartree–Fock theory. A method for high‐spin open‐shell molecular wave functions

5. Analytic CCSD(T) second derivatives

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