TURBOMOLE Users Forum

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

Title: Dispersion and fixed coordinates
Post by: user123 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

Title: Re: Dispersion and fixed coordinates
Post by: christof.haettig 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.

Title: Re: Dispersion and fixed coordinates
Post by: uwe 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

Title: Re: Dispersion and fixed coordinates
Post by: user123 on January 26, 2009, 11:37:16 AM

Thank you.