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Re^6: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux

Peter Jarowski

Dear Alex:

Thans for your help on this dlc issue. I believe the problem is in the starting zmat. Basically I discovered that one should start with the structure with the higher connectivity and define any connectivity changes using NONVDW. This way the zmat remains properly defined through the PES sweep.

Firefly is working well now doing a two bond scan to find a concerted transition state, for example. I will reinvestigate the dihedral scanning later.



On Thu Nov 10 '11 1:53am, Alex Granovsky wrote
>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

>>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.



>>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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