TURBOMOLE Users Forum

TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: dps17 on April 10, 2007, 04:54:06 PM

Title: Generating .plt file
Post by: dps17 on April 10, 2007, 04:54:06 PM

I am attempting to generate a .plt file which shows the difference between ground and electronic excited state density for a molecule containing 26 atoms.  I have used ricc2 to generate the cc1td-xxxx.cao files but when I run ricc2 -fanal I always get a core dump.  For a small diatomic I can do this - is my system too large?

I have set ulimit -s unlimited but it has no effect.

Title: Re: Generating .plt file
Post by: christof.haettig on April 13, 2007, 10:59:49 PM

Make sure that the control file does not contain any keyword which request fanal (or proper)
to plot something else then the density passed by ricc2.

Christof

Title: Re: Generating .plt file
Post by: dps17 on April 17, 2007, 11:04:54 PM

My control file does not contain any keyword that requests fanal (or proper) to plot something else then the density passed by ricc2.  The control file contains the same keywords as for a job on a smaller molecule which allows me to plot the densities.  The only difference is the job on the larger molecule contains the frozen core directive.

The job progresses as far as .....

quantities to be calculated are  density

 output format: .plt (input for gOpenMol)

and specifying the normalized grid vectors and then there is a segmentation fault and a core is dumped.