Author Topic: Dispersion and fixed coordinates  (Read 8834 times)

user123

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Dispersion and fixed coordinates
« on: January 13, 2009, 01:46:51 pm »
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

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Re: Dispersion and fixed coordinates
« Reply #1 on: January 16, 2009, 04:33:58 pm »
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

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Re: Dispersion and fixed coordinates
« Reply #2 on: January 17, 2009, 09:44:36 pm »
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

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Re: Dispersion and fixed coordinates
« Reply #3 on: January 26, 2009, 11:37:16 am »
Thank you.