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• W2035365799 abstract "We report an extension of the local correlation concept to electronically excited states via the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method. We apply the same orbital domain structure used successfully for ground-state CCSD by Werner and co-workers and find that the resulting localized excitation energies are in error generally by less than 0.2 eV relative to their canonical EOM-CCSD counterparts, provided the basis set is flexible and includes Rydberg-like functions. In addition, we account for weak-pair contributions efficiently using a correction to local-EOM-CCSD transition energies based on the perturbative (D) correction used with configuration interaction singles (CIS)." @default.
• W2035365799 created "2016-06-24" @default.
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• W2035365799 date "2002-12-01" @default.
• W2035365799 modified "2023-10-18" @default.
• W2035365799 title "Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules" @default.
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• W2035365799 doi "https://doi.org/10.1016/s0009-2614(02)01639-1" @default.
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