On the rotational invariance of the fock equations in indo methods using d functions
- 1 April 1985
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 27 (4) , 461-464
- https://doi.org/10.1002/qua.560270410
Abstract
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 SINDO1 on binding energies, ionization potentials, and dipole moments to show the differences between the various levels of approximation.Keywords
This publication has 14 references indexed in Scilit:
- INDO Studies on the electronic structure of lanthanoid compoundsInternational Journal of Quantum Chemistry, 1983
- SINDO1. A semiempirical SCF MO method for molecular binding energy and geometry I. Approximations and parametrizationTheoretical Chemistry Accounts, 1980
- Ground states of molecules. XXVI. MINDO/3 calculations for hydrocarbonsJournal of the American Chemical Society, 1975
- On the d-Orbital Influence in INDO Calculations of NMR and ESR Parameters of Sulphur HeterocyclicsZeitschrift für Naturforschung A, 1973
- Molecular-orbital calculations on transition metal complexes, charge-transfer spectra and the sequence of metal and ligand orbitalsInternational Journal of Quantum Chemistry, 1972
- Extension of indo formalism to d orbitals and parameters for second-row atomsInternational Journal of Quantum Chemistry, 1972
- Molecular orbital calculations on transition element compoundsTheoretical Chemistry Accounts, 1970
- Approximate molecular orbital theory for inorganic moleculesTheoretical Chemistry Accounts, 1970
- On invariant procedures in approximate SCF MO theoriesInternational Journal of Quantum Chemistry, 1969
- Approximate Self-Consistent Molecular-Orbital Theory. V. Intermediate Neglect of Differential OverlapThe Journal of Chemical Physics, 1967