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Multiple solutions and spatial symmetry properties of singlet and triplet states in the half-projected Hartree-Fock method

✍ Scribed by V. Botella; O. Castaño; P. Fernández-Serra; Y.G. Smeyers

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 438 KB
Volume: 219
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00112-x

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✦ Synopsis

Symmetry properties of different solutions for singlet and triplet states of some simple molecules are investigated in the framework of the half-projected Hartree-Fock (HPHF) method. HPHF initial-guess functions were obtained by using mixtures with, or substitutions by, virtual orbitals of restricted Hartree-Fock (RHF) occupied orbitals. The relation existing between the solutions and the spatial symmetry of the initial guess has been established. The elaborated criteria have been tested for the lowest singlet and triplet states of CHr, CF, and CHF.

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