Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^2: DFT-D

Alex Granovsky


versions 2, 3 and 4 (version 4 is basically version 3 with BJ damping) are implemented.

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.

Alex Granovsky

On Sun Mar 4 '12 2:11pm, sanya wrote
>Thank you,

>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
>>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


[ This message was edited on Mon Mar 5 '12 at 0:45am by the author ]

[ Previous ] [ Next ] [ Index ]           Mon Mar 5 '12 0:45am
[ Reply ] [ Edit ] [ Delete ]           This message read 1535 times