TURBOMOLE Users Forum
Installation and usage of TURBOMOLE => Sequential Runs => Topic started by: user123 on January 13, 2009, 01:46:51 PM
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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
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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.
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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
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Thank you.