Auxiliary Density Perturbation Theory for Restricted Open-Shell Systems

Authors

  • Gregorio Guzmán-Ramírez Universidad de Guadalajara
  • Francisco José Tenorio Universidad de Guadalajara
  • Jaime Gustavo Rodríguez-Zavala Universidad de Guadalajara
  • Roberto Flores-Moreno Universidad de Guadalajara

DOI:

https://doi.org/10.29356/jmcs.v56i3.297

Keywords:

Auxiliary Density, Perturbation, Theory, Open-shell

Abstract

The recently developed approach to auxiliary density perturbation theory (J. Chem. Phys. 2008, 128, 134105) for the purpose of calculating molecular properties is here extended to include open-shell systems. Both unrestricted and restricted formalisms are considered. A linear equation system, twice as large as the auxiliary function set is obtained in both cases. For the first time, the formulation for auxiliary density perturbation theory for restricted open-shell formalism is derived.

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Author Biographies

Gregorio Guzmán-Ramírez, Universidad de Guadalajara

Departamento de Química, Centro Universitario de Ciencias Exactas e Ingeniería

Francisco José Tenorio, Universidad de Guadalajara

Departamento de Ciencias Exactas y Tecnologías, Centro Universitario de Los Lagos

Jaime Gustavo Rodríguez-Zavala, Universidad de Guadalajara

Departamento de Ciencias Exactas y Tecnologías, Centro Universitario de Los Lagos

Roberto Flores-Moreno, Universidad de Guadalajara

Departamento de Química, Centro Universitario de Ciencias Exactas e Ingeniería

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Published

2017-10-12

Issue

Vol. 56 No. 3 (2012): Special Issue dedicated to Prof. José Luis Gazquez

Section

Regular Articles

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