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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 6
BKCSDE 24(6)
June 20, 2003 

 
Title
Recent Advances in Multireference-Based Perturbation Theory
Author
Haruyuki Nakano, Kimihiko Hirao
Keywords
Multireference-based perturbation theory, MRMP, MC-QSPT, QCAS, SPS-SCF
Abstract
Accurate ab initio computational chemistry has evolved dramatically. In particular, the development of multireference-based approaches has opened up a completely new area, and has had a profound impact on the potential of theoretical chemistry. Multireference-based perturbation theory (MRPT) is an extension of the closed-shell single reference Møller-Plesset method, and has been successfully applied to many chemical and spectroscopic problems. MRPT has established itself as an efficient technique for treating nondynamical and dynamical correlations. Usually, a complete active space self-consistent field (CASSCF) wave function is chosen as a reference function of MRPT. However, CASSCF often generates too many configurations, and the size of the active space can outgrow the capacity of the present technology. Many attempts have been proposed to reduce the dimension of CASSCF and to widen the range of applications of MRPT. This review focuses on our recent development in MRPT.
Page
812 - 816
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