Abstract
We investigate the dependence of multiconfigurational perturbation theory framework on the choice of the Fermi-vacuum. A new formulation, based on a posteriori averaging is suggested. The averaged theory is invariant with respect to Fermi-vacuum choice but enhances the intruder effect. The performance of the averaged formulation is illustrated on the ethylene rotational potential curve.
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Szabados, Á., Surján, P.R. (2009). Fermi-Vacuum Invariance in Multiconfiguration Perturbation Theory. In: Piecuch, P., Maruani, J., Delgado-Barrio, G., Wilson, S. (eds) Advances in the Theory of Atomic and Molecular Systems. Progress in Theoretical Chemistry and Physics, vol 19. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-2596-8_12
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DOI: https://doi.org/10.1007/978-90-481-2596-8_12
Publisher Name: Springer, Dordrecht
Print ISBN: 978-90-481-2595-1
Online ISBN: 978-90-481-2596-8
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