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Perturbation improvement of SCF orbitals

✍ Scribed by Andrzej J. Sadlej

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
270 KB
Volume
19
Category
Article
ISSN
0009-2614

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✦ Synopsis

A simple method for the perturbat~oR impro~~ement of SCF orbitais, based on the appropriate variation principle, is described. The method allows for the optimal extension of the ori.@nti basis set without re-optimization of all the orbital exponents and guarantees the best lowering of the total energy. The numerical illustration of the proposed

πŸ“œ SIMILAR VOLUMES

Improved virtual orbitals in the potenti
Improved virtual orbitals in the potential of the SCF ion
✍ K. Hirao; S. Huzinaga πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 269 KB

We show that if excited states are to be calculated in the improved virtual orbital approach, it would be better to generate the virtual orbitals in the potential of the SCF ion rather than the Koopmans' theorem ion.