TY - JOUR
T1 - Generalized Hartree-Fock natural-orbital configuration-interaction (GHF NO CI) approach to unstable molecules
T2 - trimethylene
AU - Yamaguchi, Kizashi
AU - Ohta, Koji
AU - Yabushita, Satoshi
AU - Fueno, Takayuki
N1 - Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 1977/8/1
Y1 - 1977/8/1
N2 - A configuration interaction (CI) method by use of natural orbitals (NO) derived from the generalized Hartree-Fock (GHF) solutions is proposed and applied to trimethylene as an example. It is found that the GHF NO CI method is equivalent to the traditional restricted HF (RHF) CI approach in the domain of weak correlation, and is similar to the generalized VB (GVB) CI method in the strong-correlation region. The GHF NO CI method thus seems to be promising for the study of the electronic structure of unstable molecules which are characterized by orbital and spin degeneracies.
AB - A configuration interaction (CI) method by use of natural orbitals (NO) derived from the generalized Hartree-Fock (GHF) solutions is proposed and applied to trimethylene as an example. It is found that the GHF NO CI method is equivalent to the traditional restricted HF (RHF) CI approach in the domain of weak correlation, and is similar to the generalized VB (GVB) CI method in the strong-correlation region. The GHF NO CI method thus seems to be promising for the study of the electronic structure of unstable molecules which are characterized by orbital and spin degeneracies.
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U2 - 10.1016/0009-2614(77)87037-1
DO - 10.1016/0009-2614(77)87037-1
M3 - Article
AN - SCOPUS:0001024448
SN - 0009-2614
VL - 49
SP - 555
EP - 559
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3
ER -