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NDDO-based CI methods for the prediction of electronic spectra and sum-over-states molecular hyperpolarization

Clark, T and Chandrasekhar, J (1993) NDDO-based CI methods for the prediction of electronic spectra and sum-over-states molecular hyperpolarization. In: Israel Journal of Chemistry, 33 (4). pp. 435-448.

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Abstract

NDDO-based (AM1) configuration interaction (CI) calculations have been used to calculate the wavelength and oscillator strengths of electronic absorptions in organic molecules and the results used in a sum-over-states treatment to calculate second-order-hyperpolarizabilities. The results for both spectra and hyperpolarizabilities are of acceptable quality as long as a suitable CI-expansion is used. We have found that using an active space of eight electrons in eight orbitals and including all single and pair-double excitations in the CI leads to results that agree well with experiment and that do not change significantly with increasing active space for most organic molecules. Calculated second-order hyperpolarizabilities using this type of CI within a sum-over-states calculation appear to be of useful accuracy.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Laser Pages Publishing Ltd.
Department/Centre: Division of Chemical Sciences > Organic Chemistry
Date Deposited: 24 Feb 2011 05:50
Last Modified: 24 Feb 2011 05:50
URI: http://eprints.iisc.ernet.in/id/eprint/35626

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