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• W2056520986 abstract "Multi-configuration self-consistent-field (MCSCF) wavefunctions are often well approximated by valence-bond (VB) type functions the spatial part of which consists of a single product of non-orthogonal orbitals. On the other hand, density-functional theory (DFT) provides a means of approximately calculating dynamical correlation corrections for determinants consisting of such orbitals. Combining the two sources of information yields rather accurate results for complete potential-energy curves, as shown at the examples of the H2, HF, F2, C2, and N2 molecules." @default.
• W2056520986 created "2016-06-24" @default.
• W2056520986 creator A5027573012 @default.
• W2056520986 date "2003-07-01" @default.
• W2056520986 modified "2023-10-14" @default.
• W2056520986 title "On the coupling of multi-configuration self-consistent-field and density-functional information" @default.
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• W2056520986 doi "https://doi.org/10.1016/s0009-2614(03)00908-4" @default.
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