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Full configuration interaction benchmark calculations for transition moments

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Abstract

Full configuration-interaction (FCI) calculations have been performed for the ã 1A1−b1B1and ã 1A1−(2)1A1transitions in CH2 and for selected dipole and quadrupole transitions in BeO. The FCI transition moments are compared to those obtained from correlation treatments that truncate the n-particle expansion. The state-averaged MCSCF/SOCI and FCI results agree well, even for BeO, where the CASSCF level nonorthogonal transition moment differs from the state-averaged CASSCF transition moment.

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References and notes

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Authors and Affiliations

  1. NASA Ames Research Center, 94035, Moffett Field, CA, USA

    Charles W. Bauschlicher Jr. & Stephen R. Langhoff

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  1. Charles W. Bauschlicher Jr.
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  2. Stephen R. Langhoff
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Bauschlicher, C.W., Langhoff, S.R. Full configuration interaction benchmark calculations for transition moments. Theoret. Chim. Acta 73, 43–53 (1988). https://doi.org/10.1007/BF00526649

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  • DOI: https://doi.org/10.1007/BF00526649

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