First order pair functions for the beryllium isoelectronic sequence
β Scribed by B. C. Webster; R. F. Stewart
- Publisher
- Springer
- Year
- 1972
- Tongue
- English
- Weight
- 648 KB
- Volume
- 27
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract The doubleβzeta atomic functions are characterized by the nuclear charge __z__ of the twoβelectron atomic system. The HartreeβFock total energies and the corresponding orbital energies are calculated using various atomic wave functions for the helium isoelectronic sequence. The expectat
The originally proposed first-order correlation orbital method (L. Adamowicz and R.J. Bartlett, J. Chem. Phys. 86 ( 1987) 63 14) has been extended in order to include the MCSCF zeroth-order wave function. The present method is based on the perturbation theory with the zeroth-order Hamiltonian sugges