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Re: Dispersion correction and def2-TZVPP basis set

Richard
bonarlaw@liv.ac.uk

AFAIK DFT-D is not currently implemented, although if enough people want it maybe it could move up the feature request list...

So your only - slow - option at the moment is to use gamess-us, with an external basis set file for def2 basis sets (the forum search facility should provide examples on how to use these external files with firefly/gamess-us style inputs).

Richard


On Wed Oct 7 '09 9:17am, Christian Grunwald wrote
-------------------------------------------------
>Dear all,

>I would like to repeat calculations with PC-Gamess that were carried out originally using Turbomole. For this, I would need to use dispersion correction (proposed by S. Grimme, e. g. J. Comput. Chem. 2004, 25, 1463) and a def2-TZVPP like basis set. Are these two options available with Firefly? Where can I find a documentation or just an example?

>Thank you very much
>Christian

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