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Re^5: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux

Alex Granovsky
gran@classic.chem.msu.su


Hi Peter,

I'll take a look at this problem and let you know.

All the best,
Alex Granovsky

On Wed Nov 9 '11 11:43pm, Peter Jarowski wrote
----------------------------------------------
>Hi,

>Thanks for your help. In order to isolate the problem I have been trying ethene instead. I have gone back to using the zmat. However, the results are weird. If I can get this simple case to work I might have shot at something more complex. The attached file basically completes without error but the first step steps the central bond to 2.6 A for no reason. The correct numbers are reported in the final summary. I just don't understand.

>Your help would be much appreciated.

>Also, if you could help me translate this example into dlc that would be great. There is not that much in this forum about 2D scans.

>Best,

>Peter

>On Tue Nov 8 '11 9:37pm, Luca Maidich wrote
>-------------------------------------------
>>Dear Peter,
>>I tried to play around with some option (NSTEP in $CONTRL and a couple of things in $SCF) but I couldn't find the a solution for your problem. Anyway what it seems from my calculations is that at some point (around 270 degrees) the geometries start to oscillate periodically.
>>A possible suggestion could be to split in several jobs the complete scan of the coordinate, in this way I think you can have more control on the scan.

>>I'm attaching the input file that produces the output I talked about.

>>Kind Regards
>>Luca Maidich


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