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Multi-partitioning Møller-Plesset perturbation theory. A state-selective formulation

✍ Scribed by Andrei Zaitsevskii; Jean-Paul Malrieu

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 507 KB
Volume: 250
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00020-6

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✦ Synopsis

A state-selective (intermediate Hamiltonian) formulation of the recently proposed multi-partitioning M~ller-Plesset perturbation theory is presented. The novel approach offers the possibility to combine the decontracted treatment of the reference space parts of wavefunctions with numerical stability in the presence of intruder states and strict separability at second order. Test applications to molecular electronic structure calculations are considered.

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