A calculation of spectroscopic parameters for hydrogen fluoride with multi-reference state-specific coupled-cluster method

Tatyana A. Klimenko, Vladimir V. Ivanov, Dmitry I. Lyakh, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

The multi-reference state-specific coupled-cluster method with a complete-active-space reference (CASCC) developed by our group has been used to calculate the potential energy curves, spectroscopic parameters, and vibrational levels for the ground (X1Σ+) and excited (B1Σ +) states of 19FH. The working algorithm for the CASCC method was derived with a computer-based automated approach that generates the CC energy and amplitude equations and the corresponding coupled-cluster diagrams. The spin-orbital sets for the CASCC calculations have been obtained using the complete-active-space self-consistent-field method (CASSCF). As determined by comparing the theoretical results with experimental ones reconstructed using the Rydberg-Klein-Reese method, the CASCC energies are better than those obtained with the CCSD and EOM-CCSD methods.

Original languageEnglish (US)
Pages (from-to)173-178
Number of pages6
JournalChemical Physics Letters
Volume493
Issue number1-3
DOIs
StatePublished - Jun 17 2010

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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