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The Journal of Chemical Physics|April 17, 2017
An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) methodNils Wittenbrink, Wolfgang EisfeldThe Journal of Physical Chemistry. A|April 18, 2013
Toward spin-orbit coupled diabatic potential energy surfaces for methyl iodide using effective relativistic coupling by asymptotic representationNils Wittenbrink, Hameth Ndome, Wolfgang EisfeldThe Journal of Chemical Physics|November 17, 2016
A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatzNils Wittenbrink, Florian Venghaus, David Williams, et al.Pageof 1