sanya
sanya@photonics.ru
Which version of dispersion correction is implemented (in Orca, it is D3; in GAMESS, D2)? which functionals are supported? Is it possible to use DFT-D for excited states (in Orca, it is possible; in GAMESS, D correction is turned off for TDDFT)?
One more question is about SMD solvation model. Tests (including published ones) show it is better than conventional C-PCM and as fast and numerically stable as C-PCM. If you are planning to implement some up-to-date continuum solvation model, you may opt to SMD.
On Sat Mar 3 '12 5:25pm, Alex Granovsky wrote
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>Dear Firefly users,
>For those interested in DFT-D we now have a beta version of Firefly 8.0.0 with this functionality enabled.
>If you want to beta-test this version, please contact me directly off the list for details.
>Kind regards,
>Alex Granovsky
>
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