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On the rotational invariance of the fock equations in indo methods using d functions
Author(s) -
Schulz Joachim,
Iffert Rüdiger,
Jug Karl
Publication year - 1985
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560270410
Subject(s) - rotational invariance , fock space , dipole , ionization , physics , mathematical physics , quantum mechanics , ion
The rotational invariance of the Fock equations is investigated. It is demonstrated that the inclusion of d functions requires additional hybrid integrals which do not occur in the original version of INDDO . Calculations are performed with SINDO 1 on binding energies, ionization potentials, and dipole moments to show the differences between the various levels of approximation.