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Re: Dispersion correction in TDDFT geometry optimizaton calculations?


On Sat Jul 9 '16 1:10pm, GrEv wrote

>I wonder if Grimme's dispersion correction (D3) can be used (can be recommended to use) in TDDFT geometry optimizations? I would appreciate some references to the works where it was used if there are some. Many thanks!

>Best regards,

It appears to me that the answer is "it is of no use": I've accidentally found it in a reply of prof. Granovsky in one old thread (link below) while browsing the forum.

"As DFT-D correction is the same for all electronic states provided the nuclear geometry is the same, it does not affect vertical excitation energies and in particular TDDFT spectra."

Best regard,
Vladimir Smirnov

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