On the evaluation of non-adiabatic coupl
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Paul Saxe; Byron H. Lengsfield III; David R. Yarkony
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Article
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1985
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Elsevier Science
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English
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The implementation of a recently proposed technique for evaluating matrix elements of the form <~I,j(r; R)I 0~I,l(r; R)/ ORa} r using analytic gradient techniques is described. The ~VK(r; R) are developed from state-averaged multiconfiguration self-consistent-field/configuration interaction (CI) wav