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. Author manuscript; available in PMC: 2018 Feb 1.
Published in final edited form as: J Chem Theory Comput. 2017 Feb 13;13(3):1176–1187. doi: 10.1021/acs.jctc.6b01176

Figure 6.

Figure 6

Computed derivative coupling values, ⟨ΨI(r;R)|∇R|ΨJ(r;R)⟩ for various states indicated as a function of interatomic separation. All results are determined by MSDFT with the aug-cc-pVTZ basis set (see Figure 1).