On some approximations in applications of Xα theory
- 15 October 1979
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 71 (8) , 3396-3402
- https://doi.org/10.1063/1.438728
Abstract
An approximate Xα functional is proposed from which the charge density fitting equations follow variationally. LCAO Xα calculations on atomic nickel and diatomic hydrogen show the method independent of the fitting (auxiliary) bases to within 0.02 eV. Variational properties associated with both orbital and auxiliary basis set incompleteness are used to approach within 0.2 eV the Xα total energy limit for the nitrogen molecule.Keywords
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