期刊
CHEMICAL PHYSICS LETTERS
卷 366, 期 5-6, 页码 611-622出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(02)01639-1
关键词
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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). (C) 2002 Elsevier Science B.V. All rights reserved.
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