Abstract
A study has been made of quasi-one-electron models defined by one-electron variational operators: antisymmetrized degree* of geminal (ADG), the extended Hartree-Fock method (EHF), and one-particle amplitudes of spin pairing (OASP). A generalization has been proposed in the form of configuration interaction of corresponding states. It has been shown that the OASP, EHF, and ADG are algebraically equivalent to exactly the same many-electron construction related to condensation of different types of spin excitons. A matrix scheme of calculation has been developed, through which variational solutions can be obtained and a configuration interaction calculation can be performed for all three models within the framework of a single program. The method has been applied to the π-states of short polyenes, where it has succeeded in account for 90% of the correlation energy.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 26, No. 4, pp. 385–396, July–August, 1990.
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Luzanov, A.V., Ivanov, V.V. Configuration interaction of states of the quasi-one-electron type. Theor Exp Chem 26, 363–373 (1991). https://doi.org/10.1007/BF00530247
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DOI: https://doi.org/10.1007/BF00530247