Full-C1 calculations are performed on the PPP model of alternant cyclic polyenes using a recently developed direct full-C1 algorithm based on an expansion in Slater determinants. By exploiting the cyclic symmetry and a partial spin adaptation, we have been able to compute a full-C1 wavefunctIon and
Effective Hamiltonians for extended systems: cyclic polyenes in the PPP approximation
β Scribed by Stefano Evangelisti; Gian Luigi Bendazzoli
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 553 KB
- Volume
- 196
- Category
- Article
- ISSN
- 0009-2614
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