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T. Fukaya, T. Kamata, and M. Mizuno
[Chemistry Express, Vol. 8, No. 5, pp. 273-276, 1993]
To examine the accuracy of the calculated second hyperpolarizabilities obtained using different MO programs; MOPAC and CNDO /SD-CI (including CNDO/S-CI), calculated data have been compared with experimental data. An excellent correlation with the experimental data is obtained by introducing the 2-electron CI calculation as shown in Fig.1. The 2-electron configuration interaction has been revealed to play a very important role in this type of calculations. This is, to our knowledge, the first successful calculation of the γ values. Reversely, in reliance on the accuracy of the calculations, the standard value of the quartz d_{11} is suggested to be c.a. 0.87×10^{-9}esu.
