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Regarding using different functionals for TDDFT calculations
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?
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?
Any help would be appreciated.
Tue Jul 1 '14 1:23pm
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