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Re: Dispersion correction in TDDFT geometry optimizaton calculations?

olgerdovich
olgerdovich@yandex.ru


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

>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,
>Evgeniy

Greetings,
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."

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea902bHW-8100-45+00.htm

Best regard,
Vladimir Smirnov


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