State-specific multireference coupled-cluster theory of molecular electronic excited states

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

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

A state-specific coupled cluster (CC) theory with the CAS (complete active space) reference (CASCC) and based on an approach that employs single reference determinant (so-called "formal reference" determinant) in the expression for the wave function has been developed to study electronic excited states with different spatial and spin symmetries. The formal reference determinant is used to generate the reference wave function in the form of a linear combination of the CAS determinants contracted to configurations with the spin and spatial symmetries of the target state. Such properly symmetrized multideterminantal reference provides the zero-order description of the state under consideration. To that reference an exponential CC operator is applied to describe the dynamic electron correlation effects in the CASCC wave function of the considered state. All necessary equations for the CASCC energy and configurational amplitudes are generated using an automated computer-based method which constructs all necessary coupled cluster diagrams for any arbitrary level of the electronic excitation.

Original languageEnglish (US)
Pages (from-to)169-198
Number of pages30
JournalAnnual Reports on the Progress of Chemistry - Section C
Volume107
DOIs
StatePublished - 2011

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Molecular electronics
Wave functions
Excited states
Electron correlations
Crystal symmetry

ASJC Scopus subject areas

  • Chemistry(all)

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State-specific multireference coupled-cluster theory of molecular electronic excited states. / Ivanov, Vladimir V.; Lyakh, Dmitry I.; Adamowicz, Ludwik.

In: Annual Reports on the Progress of Chemistry - Section C, Vol. 107, 2011, p. 169-198.

Research output: Contribution to journalArticle

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