Partner orbitals in Hartree-Fock theory.

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概要

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• 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.

• 公益社団法人 日本化学会の論文

著者

• Hirao Kimihiko

  Department Of Applied Chemistry Faculty Of Engineering The University Of Tokyo

• Hirao Kimihiko

  Department of Chemistry, College of General Education, Nagoya University

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