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- W2045459265 abstract "We point out that the well-known symmetry properties of the symmetrically and canonically orthogonalized vectors hold only under certain conditions on the overlapping vectors. In particular, the matrix of the transformation induced by the symmetry operator must be unitary. This requirement is not fulfilled if Cartesian d or f functions are used in the basis set. If such functions are present, canonically orthogonalized orbitals do not transform according to representations of the molecular point group; nor do Löwdin orthogonalized vectors preserve symmetry relation of the original vectors." @default.
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- W2045459265 date "2008-01-01" @default.
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- W2045459265 title "A Note on the Symmetry Properties of Löwdin's Orthogonalization Schemes" @default.
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- W2045459265 doi "https://doi.org/10.1135/cccc20080937" @default.
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