N-electron Valence State Perturbation Theory
Versandkostenfrei!
Versandfertig in 6-10 Tagen
23,99 €
inkl. MwSt.
PAYBACK Punkte
12 °P sammeln!
Please note that the content of this book primarily consists of articles available from Wikipedia or other free sources online. 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 Møller-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 impleme...
Please note that the content of this book primarily consists of articles available from Wikipedia or other free sources online. 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 Møller-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 makesuse of the quasi-degenerate formalism by Lindgren and the Hamiltonian multipartitioning technique from Zaitsevskii and Malrieu.
Andere Kunden interessierten sich für
