A way of computing reliable and very compact ab initio classical valence bond wavefunctions is presented. The method deals with a minimal number of configuration-state functions (CSFs), with only one per Lewis structure necessary to describe the active part of a chemical system since each CSF is all
✦ LIBER ✦
Compact valence bond functions with breathing orbitals: Application to the bond dissociation energies of F2 and FH
✍ Scribed by Hiberty, Philippe C.; Humbel, Stéphane; Byrman, Carsten P.; van Lenthe, Joop H.
- Book ID
- 120349248
- Publisher
- American Institute of Physics
- Year
- 1994
- Tongue
- English
- Weight
- 1023 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.468459
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