Ceilidh ... Re: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux

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Re: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux

Dear Peter,
unfortunately I've not been able to open your input file even copying and pasting it in a new file so I didn't see your molecule. Anyway, unless you have specific reason to use zmat coordinate, you could try the delocalized coordinates (DLCs) automatically generated by Firefly.
Their usage is very simple and defining the coordinates to operate the 2D rsurface task is much easier. If you can attach the input file (not just putting it into the text message) I'll can have a better look at your problem and suggest you a possible solution with DLCs.

However if you wish to try on your own you can search in the manual and have a look at this post http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-7292-202+00.htm where there is an almost complete list of all the parameters to control the generation of the delocalized coordinates.

If you search in the forum for PES scans you should also find more examples on how to use runtyp=rsurface together with DLCs.

Hope this helps,
Best Regards
Luca Maidich

Sat Nov 5 '11 2:16am

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