PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

On Tue Dec 1 '09 10:41pm, Ernst Horkel wrote
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>Dear all, I would like to ask some questions about the "current activities" listed in the news section...

>"DFT analytical second derivatives.": Does that mean the vibrational analysis will be more accurate or faster or both?

Yes, both faster and more accurate...

>"TDDFT analytical gradients.": IMHO this should allow a geometry optimization of excited states in order to calculate emission spectra, right?

Yes this will allow geometry optimization...
however TDDFT is not the only (and typically is not the best)
option for doing this.

>Please correct me if I am wrong or leave some comments. And now, please forgive me these questions (as I can imagine that these features are really hard peace of work): Will these features be implemented in the next version of Firefly? And, if yes, can someone tell us about the planned release date of this version?

Each of these features would mean the change of at least major
subversion of the program, if not the major version at all.

This means that all 7.1.X versions will not have any of
these features implemented - otherwise they would be 7.2.X
or even 8.0.X

The point is that we are not limited by the list of the
current activity you refer to... and even within this list,
there exist both more and less important priorities...

Regards,
Alex Granovsky