Installation and usage of TURBOMOLE > Sequential Runs

Dispersion and fixed coordinates

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user123:
Hello,

I encountered a problem, when using fixed coordinates and the dispersion correction for DFT.
Due to the "f" in the coord file, it seems that TM has converted a hydrogen into hafnium and therefore the dispersion correction fails.

Does anybody have the same experiences or an easy work-around?

Regards,

user123

christof.haettig:
Are you sure that you have in $coord a blank between the atom symbol and the 'f' for fixing the coordinates?
If yes, it's a bug in the program and you should report it (and send an example input) to the people at COSMOLogic.
C.H.

uwe:
Hi,

this is a known bug and has been fixed in the developers version. Simply contact the Turbomole support to get a patched version.

Uwe

user123:
Thank you.

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