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Author Guzmán-Ramírez, Gregorio ♦ Tenorio, Francisco José ♦ Rodríguez-Zavala, Jaime Gustavo ♦ Flores-Moreno, Roberto
Source CiteSeerX
Content type Text
File Format PDF
Subject Domain (in DDC) Computer science, information & general works ♦ Data processing & computer science
Subject Keyword Auxiliary Density Perturbation Theory ♦ Restricted Open-shell System ♦ Open-shell System ♦ Open-shell Formalism ♦ Restricted Formalism ♦ Auxiliary Function ♦ Molecular Property ♦ Linear Equation System ♦ First Time
Abstract 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.
Educational Role Student ♦ Teacher
Age Range above 22 year
Educational Use Research
Education Level UG and PG ♦ Career/Technical Study
Learning Resource Type Article
Publisher Date 2011-01-01