Journal
CHEMICAL PHYSICS LETTERS
Volume 364, Issue 1-2, Pages 39-43Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(02)00921-1
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We compare the performance of the multi-reference formulations of averaged coupled-pair functional (ACPF), averaged quadratic coupled-cluster (AQCC), and the novel ACPF-2, together with configuration interaction, CI(SD), on the difficult case of the dipole moment of FeO. AQCC and ACPF-2 give the same results and the stability of these two methods is dramatically better than that of ACPF. Since ACPF-2 is generally close to ACPF when the zeroth-order wavefunction, psi(0), is good approximation to the total wavefunction, ACPF-2 combines the favorable features of AQCC (stability) and of ACPF (accuracy) without having the drawbacks of these latter two methods. Thus, regardless on the quality of psi(0), the novel ACPF-2 is the method to be preferred among the ACPF-like functionals. (C) 2002 Published by Elsevier Science B.V.
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