✦ LIBER ✦
Full-CI calculations of alternant cyclic polyenes (CH)N, N=2, 4, 6, ƒ 18, in the PPP approximation
✍ Scribed by G.L. Bendazzoli; S. Evangelisti
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 487 KB
- Volume
- 185
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
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 energy up to N= I8 on the CRAY YMP 8/432 of the Italian University Computing Centre CINECA. The wavefunctions and energies for the series N=4v and N= 4u t 2 are discussed and their behaviour as functions of N is analyzed