High sectors in the Fock space coupled-cluster method

S. R. Hughes, Uzi Kaldor*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The coupled-cluster method with single and double excitations (CCSD or full SUB2) is applied to systems with n electrons outside a closed shell, n≤6. The CCSDT1 scheme, which includes triple excitations approximately, is also employed. The systems of interest are the F atom and its ions. F5+ is the reference state, and the ionization potentials and excitation energies involving the 2p and 3s electrons are calculated. The CCSD results are good for n=1 and 2, but deteriorate with increasing n. The CCSDT1 scheme gives satisfactory results in the n=3 and 4 sectors, but overestimates the effects for higher n.

Original languageEnglish
Pages (from-to)99-104
Number of pages6
JournalChemical Physics Letters
Volume194
Issue number1-2
DOIs
StatePublished - 19 Jun 1992

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