CCL: excitation energies from ZIndo calcualtions

Any method has to be calibrated, particularly ZINDO and other semiempirical methods, even ab initio and DFT.  Do a modest set of test molecules with geometries from methods like B3LYP/6-31G* in order to eliminate geometry as a contributing factor.

John McKelvey



On Tue, Feb 7, 2012 at 4:09 PM, JJ Liu j.liu(~)louisville.edu <owner-chemistry++ccl.net> wrote:

Sent to CCL by: "JJ  Liu" [j.liu:-:louisville.edu]
Hi, All

My ZIndo calculation gives me the excitation energies. I know experimentally
the S1-->S0 energy. So, should I shift all the excitation energies, or should I
scale them?

Thank you

J.J.



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John McKelvey
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