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Re: Calculations on periodic molecules/unit cells

Alex Granovsky
gran@classic.chem.msu.su


Dear Thomas,

The second link you referred to was indeed not answered as it was
considered as a part of survey on features our users would like
to see in Firefly v. 8.0.0. A kind of answer can be found here:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35e9ea909bHW-7873-983-00.htm

Indeed, according to our plans, Firefly v. 8.0.0 will not include
support of calculations with periodic boundary conditions.
PBC support can be added in the future provided there will be
considerable demand for these types of calculations.

Hope this helps.

Best regards,
Alex


On Fri Nov 4 '11 1:15am, Thomas H. wrote
----------------------------------------
>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.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.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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