TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: martijn on October 09, 2009, 04:27:51 PM

Title: Define crashes while setting up TD-DFT calcs with "zero vector in <clnvec>"
Post by: martijn on October 09, 2009, 04:27:51 PM

Hi,

When setting up TD-DFT calculations in Turbomole 5.10 for particular point groups (e.g. C3, S6) I have seen Define crash with the following error message:

 symmetry group of the molecule :   s6

 the group has the following generators :
   s6(z)

    6 symmetry operations found

 there are 4 real representations :   ag   eg   au   eu 

 maximum number of shells which are related by symmetry :  6


 determining totally symmetric integral contributions
    - equivalent to irreducible tensor elements -
 which can be formed within each triple of representations :

             representation triple      contributions

              ag    ag    ag              1
              ag    eg    eg              2
 
 MODTRACE: no modules on stack

 zero vector in <clnvec>
 define ended abnormally
 define ended abnormally
program stopped

This happens immediately after leaving the "ex" menu (after selecting option "rpas") with a *.

While for the majority of other point groups it works just fine. Is this an inherent limitation of the code, a bug, or am I doing something wrong?

With kind regards,

Martijn

Title: Re: Define crashes while setting up TD-DFT calcs with "zero vector in <clnvec>"
Post by: christof.haettig on November 24, 2009, 12:24:17 PM

Dear Martijn,

Please send a detailed error report together with your input files to the TURBOMOLE support.

Christof