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Sources of error in open shell Hartree-Fock calculations

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
9
Issue
2
Identifiers
DOI: 10.1016/0009-2614(71)80217-8

Abstract

Abstract It is demonstrated that single eigenvalue methods for solving open shell Hartree-Fock equations can give an energy that is not invariant to a unitary transformation of the orbitals. This is discussed with reference to potential curves for polyatomic molecules.

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