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Re^3: 2d Scan using RSURFACE version 7.1.G Build 5618 Firefly running on Linux

Luca Maidich

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

This message contains the 2 kb attachment
[ AM1_Scan_LM.inp ]

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