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nelect
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There are 6 letters in NELECT ( C3E1L1N1T1 )
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| Nelect might refer to |
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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 packages DALTON and ORCA. * The research performed into the development of this theory led 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. |