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Non-adiabatic coupling matrix elements for large CI wavefunctions

โœ Scribed by Gerhard Hirsch; Pablo J. Bruna; Robert J. Buenker; Sigrid D. Peyerimhoff


Book ID
103663695
Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
968 KB
Volume
45
Category
Article
ISSN
0301-0104

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On the evaluation of non-adiabatic coupl
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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