Hello,
there is a known problem with the Windows version of Turbomole:
Compared to non-Windows versions of Turbomole, geometry optimizations under Windows sometimes need more cycles to reach convergence.
The reason is an inconsistency in the jobex.exe binary which is included in all TmoleX versions of Turbomole for Windows.
A correctly working version of jobex.exe can be downloaded from
http://www.cosmologic-services.de/downloads/TM/TmoleX-patch-331-Windows/jobex.exeIf you are running Turbomole under Windows, no matter whether this is the 32bit or the 64bit version, please copy the file from the link given above and replace the original jobex.exe binary. Usually this is located in the \Program Files\COSMOlogic\TmoleX12\TURBOMOLE\scripts\ directory.
Linux (all flavors), MacOS, IBM, SGI, Cray, ... systems are
not affected.
Regards,
Uwe
P.S.: Questions? Need help? Simply contact the Turbomole Support, send an email!!
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