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Hi,

I would appreciate if anyone can advise on how to calculate configuration coordinate diagrams (for optical excitations, Stokes-Shift, etc) as given in J. Appl. Phys. 95, 3851 (2004) (Fig 2 or 3) for example.

I frequently see schematic and calculated coordinate diagrams, explanation of how these are typically produced will be highly appreciated.

Many thanks,
A DFT Beginner

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