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Treatment of symmetry in MO calculations. II. Numerical projection operators for molecular orbitals
Author(s) -
Jaffé H. H.
Publication year - 1988
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.540090605
Subject(s) - symmetry (geometry) , orthonormal basis , degeneracy (biology) , projection (relational algebra) , atomic orbital , molecular orbital , slater type orbital , physics , molecular orbital theory , quantum mechanics , molecule , mathematics , algorithm , geometry , bioinformatics , biology , electron
Abstract This article describes the numerical application of projection operators to restore the symmetry of molecular orbitals in self‐consistent field (SCF) calculations when the symmetry is lost because of degeneracy or near degeneracy. The application of projection operators is particularly useful in cases of near degeneracies of three or more molecular orbitals, where it is difficult to find an effective algorithm for restoring the symmetry of molecular orbitals by orthonormal transformations.