Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
The Effects of Doubly-excited Configurations in the P-P-P-CI Calculation
Hiroyuki ShinodaHidenobu TatematsuTomoo Miyazaki
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1973 Volume 46 Issue 10 Pages 2950-2955

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Abstract

The effects of doubly-excited configurations, especially of the χk1mn type, on the results of P-P-P-CI calculations of unsaturated compounds have been discussed by comparing the results obtained by three different types of CI treatment. The calculations of the pi-electronic total energies of ground states, the electronic transition energies, the oscillator strengths, and the pi-electronic densities of sixteen molecules were performed. The core resonance integrals and electronic repulsion integrals were readjusted so that the transition energies, obtained by CI calculations considering all the singly- and doubly-excited configurations, might coincided with the experimental results. From the results of these calculations, it is found that χk1mn-type configurations play an important role in CI calculation.

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