Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
On the Effects of Doubly Excited Configurations in Semi-Empirical Molecular Orbital Calculations on Non-Alternant Hydrocarbons
Hiroshi Kashiwagi
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1971 Volume 44 Issue 3 Pages 624-629

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Abstract

Effects of inclusion of doubly excited configurations in semi-empirical SCF-CI calculations are studied for the π-electrons of the four non-alternant hydrocarbons, fulvene, heptafulvene, vinylfulvene, and fulvalene. Transition energies to lower excited states are little affected by inclusion of doubly excited configurations. However, oscillator strengths change substantially and a good agreement with experiment is obtained. Dipole moments of ground states are affected by about 20%.

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