✦ LIBER ✦
Non-orthogonal orbitals in MCHF or configuration interaction wave functions
✍ Scribed by A. Hibbert; C. Froese Fischer; M.R. Godefroid
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 651 KB
- Volume
- 51
- Category
- Article
- ISSN
- 0010-4655
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✦ Synopsis
The method of calculating interaction matrix elements between multi-configurational wave functions, given by Fano (1965) for orthogonal orbitals, is extended to allow the use of non-orthogonal orbitals. We allow up to two subshells in each configuration function which contain spectator (non-interacting) electrons described by orbitals which are not orthogonal to orbitals in the other configuration function of the matrix element. A discussion of the effects of less restrictive conditions is presented.