TURBOMOLE Users Forum

Forum General => Miscellaneous => Topic started by: inozerox on May 09, 2017, 10:31:06 PM

Title: Problems with TURBOMOLE - sTDA program
Post by: inozerox on May 09, 2017, 10:31:06 PM

Hello everyone

I am using one program called sTDA which is compatible with turbomole orbitals.

I was performing a calculation using this programm. However, I have a problem when the program tries to solve the eigenvalues matrix.

This is a extract of the problem

selecting CSF ...
 average/max PT2 energy lowering (eV):     0.018     0.170
        2069 CSF included by PT.
        2923 CSF in total.
 sTD-DFT procedure...
 setting up A+B and A-B matrices
  calculating (A-B)^0.5 ...
 estimated time (min)     1.04
matrix power impossible

is there somebody can help me?

Thanks in advance

Title: Re: Problems with TURBOMOLE - sTDA program
Post by: uwe on May 10, 2017, 09:03:09 AM

Hi,

the sTDA package is from the group of Stefan Grimme. If the error stems from this program, you might have to contact his group.

If the error is due to the Turbomole job or the export to sTDA, please contact the Turbomole support team:

http://www.cosmologic.de/turbomole/support-download/turbomole-support-team.html (http://www.cosmologic.de/turbomole/support-download/turbomole-support-team.html)

Regards,

Uwe

Title: Re: Problems with TURBOMOLE - sTDA program
Post by: inozerox on May 10, 2017, 06:30:39 PM

Thanks uwe for your answer.

I don't know what is the problem actually.

Maybe, I can contact Stefan Grimme's group members. Maybe they can help me.

Cheers