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|Title:||Auxiliary density perturbation theory for restricted open-shell systems|
|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. © 2012, Sociedad Química de México.|
|Appears in Collections:||Producción científica UdeG (prueba)|
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