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- W1984573035 abstract "A novel generalized valence bond wave function expressed in terms of local nonorthogonal orbitals is shown to attain nearly all of the correlation energy of a corresponding complete-active-space self-consistent-field (CASSCF) wave function. This new wave function allows for the local orbitals to variationally respond to different spin couplings. The result is a very compact description of correlation effects contained in complex CASSCF expansions. The CASSCF expansion is also shown to contain a description of resonance among nonorthogonal valence bond structures." @default.
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- W1984573035 title "A generalized valence bond representation of complete-active-space self-consistent-field (CASSCF) wave functions" @default.
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- W1984573035 doi "https://doi.org/10.1063/1.464550" @default.
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