Firefly and PC GAMESS-related discussion club

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Roman Zubatyuk
zubatyuk@gmail.com

It seems that my scripts exactly fit your needs. Look at Downloads page.
http://classic.chem.msu.su/gran/gamess/ahlrichs.zip
The archive contains external basis set file and also python script to  generate FF input containing basis set/ECP information taken from the library.

Regards,
Roman.


On Tue Jan 19 '10 10:57pm, P.J.C. Hausoul wrote
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>Hello All,

>I'm new to this forum and PC-GAMESS/Firely and maybe my question is simple to answer, maybe not, i'll go ahead anyway...

>I managed to get firefly running (DFT/B3LYP calc.) in parallel with a hand written input (specifying basis sets and ECP for each atom) However, I have quite a large number of geometries I would like to calculate using a fixed set of parameters (DFT/B3LYP, 6-31G* on H/C/N/O/P etc and LANL2DZ with ECP on Ni/Pd/Pt etc) Therefore is was wondering if it is possible to generate such inputs in an automated way from PDB/XYZ files ? I looked around on the internet for GUIs and related software however these generally lack a simple way of implementing atom specific basissets and ECP. I have also discussed with collegues on this matter and one suggestion was that it may be possible to use external geometry files in combination with external basis set files. Is this possible in Firely and how should i go about this ?

>Thanks in advance and regards,

>Peter