Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Partner Orbitals in Hartree-Fock Theory
Kimihiko Hirao
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1980 Volume 53 Issue 8 Pages 2152-2158

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Abstract

The orbital ambiguity in the Hartree-Fock theory is removed in such a way as to improve the convergence property of the configuration interaction calculation. A practical proposal is made to obtain efficient orbitals for use in construction of wavefunctions. These orbitals are called the zeroth-order natural orbitals and their partner orbitals. It is also demonstrated by an illustrative calculation that use of partner orbitals rather than SCF orbitals gives much more rapid convergence and greater physical insight.

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