Coupled cluster calculations for the BC molecule using numerical correlation orbitals

Nevin Oliphant, Ludwik Adamowicz

Research output: Contribution to journalArticle

20 Scopus citations

Abstract

Calculations were performed on the BC molecule using a method which combines the numerical MCSCF technique and the coupled cluster method involving single, double and triple excitations (CCSD+T(CCSD) level) in an attempt to determine, very accurately, re in the ground electronic state. The result of 2.817 au agrees quite well with one of the experimentally suggested values which is 2.820 au.

Original languageEnglish (US)
Pages (from-to)126-130
Number of pages5
JournalChemical Physics Letters
Volume168
Issue number2
DOIs
StatePublished - Apr 27 1990

ASJC Scopus subject areas

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

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