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Multiple solutions of unrestricted Hartree‐Fock equations: The SNH + radical as an example
Author(s) -
Redondo P.,
Flores J. R.,
LargoCabrerizo J.
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100303
Subject(s) - hartree–fock method , wave function , symmetry (geometry) , basis (linear algebra) , stability (learning theory) , function (biology) , symmetry breaking , physics , quantum mechanics , mathematics , chemistry , atomic physics , computer science , geometry , machine learning , evolutionary biology , biology
A case of appearance of multiple unrestricted Hartree‐Fock (UHF) solutions in the SNH + ( 2 A') 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.