High Quality Content by WIKIPEDIA articles! In quantum chemistry, n-electron valence state perturbation theory (NEVPT) is a perturbative treatment applicable to multireference CASCI-type wavefunctions. It can be considered as a generalization of the well-known second-order M ller-Plesset perturbation theory to multireference Complete Active Space cases. The theory is directly integrated into the quantum chemistry package DALTON. The research performed into the development of this theory lead to various implementations. The theory here presented refers to the deployment for the Single-State NEVPT, where the perturbative correction is applied to a single electronic state. Research implementations has been also developed for Quasi-Degenerate cases, where a set of electronic states undergo the perturbative correction at the same time, allowing interaction among themselves. The theory development makes use of the quasi-degenerate formalism by Lindgren and the Hamiltonian multipartitioning technique from Zaitsevskii and Malrieu.

Данное издание не является оригинальным. Книга печатается по технологии принт-он-деманд после получения заказа.