Clark T, Chandrasekhar J (1993)
Publication Status: Published
Publication Type: Journal article
Publication year: 1993
Publisher: Wiley-VCH Verlag: No OnlineOpen
Book Volume: 33
Pages Range: 435-448
Journal Issue: 4
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.
APA:
Clark, T., & Chandrasekhar, J. (1993). NDDO-BASED CI METHODS FOR THE PREDICTION OF ELECTRONIC-SPECTRA AND SUM-OVER-STATES MOLECULAR HYPERPOLARIZATION. Israel Journal of Chemistry, 33(4), 435-448. https://dx.doi.org/10.1002/ijch.199300050
MLA:
Clark, Timothy, and Jayaraman Chandrasekhar. "NDDO-BASED CI METHODS FOR THE PREDICTION OF ELECTRONIC-SPECTRA AND SUM-OVER-STATES MOLECULAR HYPERPOLARIZATION." Israel Journal of Chemistry 33.4 (1993): 435-448.
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