Recent Advances in Multireference Method
Gebundenes Buch

Recent Advances in Multireference Method

Recent Advances in Computational Chemistry V4

Herausgeber: Chong, Delano Pun; Hirao, Kimihiko
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Recently, accurate ab initio quantum computational chemistry has evolved dramatically. In particular, the development of multireference-based approaches has opened up a whole new area and has also had a profound impact on the potential of theoretical chemistry. The multiconfigurational SCF (MCSCF)/CASSCF method is an attempt to generalize the Hartree-Fock (HF) model and to treat real chemical processes, where nondynamic correlation is important, while keeping the conceptual simplicity of the HF model as much as possible. Although MCSCF/CASSCF itself does not include dynamic correlations, it pr...