TY - JOUR
T1 - High sectors in the Fock space coupled-cluster method
AU - Hughes, S. R.
AU - Kaldor, Uzi
N1 - Funding Information:
The researchre portedh erew ass upportedb y the US-Israel Binational Science Foundation. SRH thankst he Committeef or Planninga nd Budgeting of the Israeli Council on Higher Educationf or a fellowship.
PY - 1992/6/19
Y1 - 1992/6/19
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0002153657&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(92)85749-Z
DO - 10.1016/0009-2614(92)85749-Z
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AN - SCOPUS:0002153657
SN - 0009-2614
VL - 194
SP - 99
EP - 104
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-2
ER -