Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference

Vladimir V. Ivanov, Dmitry I. Lyakh, Ludwik Adamowicz

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Scopus citations

Abstract

The multireference state specific coupled cluster theory with CAS reference (CASCCSD) is generalized for calculations of electronically excited states. Test calculations have demonstrated high effectivity of the approach in comparison with other approximate approaches and with the full configuration interaction method.

Original languageEnglish (US)
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
PublisherSpringer
Pages219-249
Number of pages31
DOIs
StatePublished - Jan 1 2010

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
Volume11
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483

Keywords

  • CAS reference
  • Excited states
  • Multireference coupled cluster
  • Single Fermi vacuum

ASJC Scopus subject areas

  • Computer Science Applications
  • Chemistry (miscellaneous)
  • Physics and Astronomy (miscellaneous)

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    Ivanov, V. V., Lyakh, D. I., & Adamowicz, L. (2010). Electronic Excited States in the State-Specific Multireference Coupled Cluster Theory with a Complete-Active-Space Reference. In Challenges and Advances in Computational Chemistry and Physics (pp. 219-249). (Challenges and Advances in Computational Chemistry and Physics; Vol. 11). Springer. https://doi.org/10.1007/978-90-481-2885-3_9