Multireference Møller-Plesset method
作者： K. Hirao
DOI: 10.1016/0009-2614(92)85354-D
关键词: Bond length 、 Quantum mechanics 、 Potential curves 、 Perturbation theory 、 Diatomic molecule 、 Bond-dissociation energy 、 Computational chemistry 、 Electronic correlation 、 Møller–Plesset perturbation theory 、 Wave function 、 Chemistry
摘要: Abstract A multireference Moller—Plesset method is derived. The state-specific nondynamical correlation accounted for by the MCSCF theory and transferable dynamical estimated perturbation theory. There a very close parallel between standard single reference present version. has been implemented at second-order 2-configuration wavefunctions in which only two electrons are correlated. Potential curves H 2 , HF F molecules agree well with full or near-full CI results.
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