TURBOMOLE Users Forum

TmoleX - Graphical User Interface => TmoleX - general topics => Topic started by: sprkm on December 15, 2010, 05:03:26 PM

Title: Multidimensional PES Scan
Post by: sprkm on December 15, 2010, 05:03:26 PM

Is it possible to run a multidimensional PES scan using TmoleX?  I am currently using the Client V3.01 and it seems to generate all of the necessary input files but all of the optimizations fail before any steps are complete.  Is there something I am doing wrong or is this simply not supported?

Thanks!

Title: Re: Multidimensional PES Scan
Post by: sprkm on December 15, 2010, 10:08:03 PM

I take some of that back.  The dscf step does complete but the statpt point does not.