Abstract

GUZMAN-RAMIREZ, Gregorio; TENORIO, Francisco José; RODRIGUEZ-ZAVALA, Jaime Gustavo  and  FLORES-MORENO, Roberto. Auxiliary Density Perturbation Theory for Restricted Open-Shell Systems. J. Mex. Chem. Soc [online]. 2012, vol.56, n.3, pp.325-330. ISSN 1870-249X.

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.

Keywords : Auxiliary Density; Perturbation; Theory; Open-shell.

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