ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A geminal product (GP) of two different geminals g'(1,2)g''(3,4) is compared to other GP's of type g(1,2)g(3,4) and u(1)u(2)g(3,4) in an application to the ground state of Be. The factorization g'g'' is remarkable since it gives, within the basis sets employed, the same total energy as a multiconfigurational self consistent field (MCSCF) calculation using the same configurations. A model wave function is chosen as an antisymmetrized product of an independent particle function and a correlated four-electron part. The latter consists of a multiconfigurational expansion restricted to pair substitutions of which the product of different geminals is a special case. We construct excitation operators that satisfy certain vacuum conditions for this reference state. In the case of four electrons this leads to a model propagator which is a direct generalization of a recently reported model propagator based on an antisymmetrized geminal power (AGP) reference state.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.448860
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