Abstract
The widely used invariance “principle” of approximate MO theories is shown to be physically unreasonable and formally unnecessary. The use of ZDO-type schemes in an internally-defined orbital basis is proposed to replace this restrictive principle.
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Cook, D.B. The “invariance principle” in approximate molecular orbital theories. Theoret. Chim. Acta 40, 297–302 (1975). https://doi.org/10.1007/BF00668335
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DOI: https://doi.org/10.1007/BF00668335