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** Re^2: Regarding using different functionals for TDDFT calculations **
Siddheshwar Chopra

sidhusai@gmail.com

Dear Sir,

First of all many thanks for clearing this doubt. A little modification to this question now. DO we use the SAME FUNCTIONAL for optimization of both the GROUND AND EXCITED STATE?? What you said earlier seemed like we just need to find a better combination to get better result. The only motivation to know these things is that it is computationally very taxing to search for optimized geometry...And seems to be more taxing for optimization of excited state..

So at times I prefer to use same functional for optimization of both S0 and S1 states, however for finding the excitation and deexcitations, I use different functionals. Is it fine Sir?

Kind Regards,

On Tue Jul 1 '14 3:04pm, Alex Granovsky wrote

---------------------------------------------

>Dear Siddheshwar,>On Tue Jul 1 '14 1:23pm, Siddheshwar Chopra wrote

>-------------------------------------------------

>>Dear All,

>>I need to know: If I wish to compare TDDFT calculations from different functionals like B3LYP, PBE0 etc., then is it necessary that I MUST run the optimization/hessian with the SAME functional?

>Strictly speaking it is not necessary to use the same functionals.

>Assume functional A can predict equilibrium geometries

>better than functional B while excitation energies can be better

>with B. Then it would be logical to use A for ground state

>geometries and B for excitation energies.

>>Also, if I optimize with say 6-31G basis set, then can I compare the 6-31G and 6-31G (d,p) TDDFT results using the same optimized structure from 6-31G?

>Once again, this is not absolutely necessary but most people prefer

>to use the same basis sets.

>Kind regards,

>Alex Granovsky

>

Wed Sep 17 '14 9:27am

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