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Calculations on periodic molecules/unit cells

Thomas H.
thomas.hochrein@web.de


Dear all,

I was wondering, weather Firefly is able to optimize geometries and calculate frequencies of periodic systems defined by unit cells and translations vectors (e.g. polymer chains, 2D/3D crystals)?

The last question was answered with “no” in May 2009:
http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3459f8d5aWFZ-7063-1370-00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3459f8d5aWFZ-7063-1370-00.htm

And a more current question to a similar topic is still open:
http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3c00cb806bqp-7907-1004-00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3c00cb806bqp-7907-1004-00.htm

Are such calculations possibly by now? I heard about first tests with the coming Firefly 8. Is it maybe implemented there? It would be really great (because I think this functionality is implemented in the current Gaussian version).

Thanks and best regards,

Thomas

PS: Thanks for this great and active forum and the opportunity to use Firefly!


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