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Interpolation of multidimensional diabatic potential energy matrices

Godsi, Oded; Evenhuis, Christian R.; Collins, Michael A.


A method for constructing diabatic potential energy matrices by interpolation of ab initio quantum chemistry data is described and tested. This approach is applicable to any number of interacting electronic states, and relies on a formalism and a computational procedure that are more general than those presented previously for the case of two electronic states. The method is tested against an analytic model for three interacting electronic states of NH₃⁺.

CollectionsANU Research Publications
Date published: 2006-09-11
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2338912


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