Correction vector method for exact dynamic NLO coefficients in restricted configuration space
✍ Scribed by S. Ramasesha; Z. Shuai; J.L. Brédas
- Book ID
- 103030618
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 388 KB
- Volume
- 245
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The correction vector technique for obtaining dynamic nonlinear optical (NLO) coefficients is extended to semi-empirical CI schemes. The technique is established by comparison with full sums over states (SOS) computations on a small system. Comparison of the results of a truncated SOS method and the full-space NLO coefficients from the correction vector method in a CI space of 1347 configurations shows that the SOS technique with 50 excited states for para-nitroaniline gives reliable a and /3 values, but the 3' value is off by more than a factor of 2 for the dominant components. The correction vector technique, besides being exact in the chosen CI space, is also computationally more efficient than the truncated SOS technique.