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- W2107855102 abstract "Approximate natural orbitals (NO's) of a larger system can be constructed from the NO's of smaller fragment systems. These orbitals, called composite NO's (CNO's) are expected to be useful in configuration interaction (CI) calculations. The effectiveness of these NO's is shown for the benzene molecule. This molecule is considered a combination of three ethylenes. The CI calculations were carried out for the S 1 – S 3 and T 1 – T 3 states. We take into account single and double excitations from σ and π electrons in the CI calculations. The calculated excitation energies are in good agreement with the experimental values Keywords: benzene, π–π* excited state, composite natural orbital, ionic and covalent, SDCI." @default.
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- W2107855102 date "1992-02-01" @default.
- W2107855102 modified "2023-10-17" @default.
- W2107855102 title "A test of composite natural orbitals for benzene" @default.
- W2107855102 doi "https://doi.org/10.1139/v92-075" @default.
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