Löwdin’s bracketing function revisited |
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Authors: | Ágnes Szabados Zsuzsanna Tóth |
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Institution: | 1. Laboratory of Theoretical Chemistry, Institute of Chemistry, Loránd E?tv?s University, P.O. Box 32, 1518?, Budapest, Hungary
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Abstract: | A variational principle is formulated for Löwdin’s bracketing function. Setting the bracketing function stationary leads to the eigenvalue equation of the resolvent operator. An Eckart-type inequality is derived for the wavefunction optimized this way. A linearized approximation of the resolvent eigenvalue equation—reminiscent of the simplest coupled electron pair (CEPA0) treatment—is examined. We prove that the asymmetric energy formula of the resulting approximate function is a strict lower bound. |
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