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Multiple solutions of unrestricted Hartree-Fock equations: The SNH+ radical as an example (1989)

Redondo, P. ; Flores, J. R. ; Largo-Cabrerizo, J.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 10 (1989), S. 295-301

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: A case of appearance of multiple unrestricted Hartree-Fock (UHF) solutions in the SNH+ (2A') radical is reported. This kind of solution does not arise from different electron configurations or symmetry breaking effects and seem to be exclusive of the UHF method. Three solutions are found and studied on the basis of wave function stability tests and several conclusions about their origin are given.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540100303

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