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PM3 geometry optimization and CNDO/S-CI computation of UV/Vis spectra of large organic structures: Program description and application to poly(triacetylene) hexamer and taxotere

Harold Baumann, Rainer E. Martin, François Diederich. PM3 geometry optimization and CNDO/S-CI computation of UV/Vis spectra of large organic structures: Program description and application to poly(triacetylene) hexamer and taxotere. Journal of Computational Chemistry, 20(4):396-411, 1999. [doi]

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