TURBOMOLE Users Forum

TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: Marisa on October 08, 2008, 12:53:54 PM

Title: I_h symmetry for dscf (and rimp2 possibily)
Post by: Marisa on October 08, 2008, 12:53:54 PM

Hello everyone,

  I tries to do a rimp2 calculation for C60 with I_h symmetry, when I run a statistical dscf, it always tell me

" MODTRACE: no modules on stack
 
 fatal error in nucex.
 dscf ended abnormally
 dscf ended abnormally"

even tried to reduce symmetry to c2v group, still the same. Only C1 symmetry can got normal termination at least for dscf stage. 

  What is the reason for that? Does turbomole well with Ih symmetry? If you need any other information, please let me known

Thank you~

Title: Re: I_h symmetry for dscf (and rimp2 possibily)
Post by: Arnim on October 13, 2008, 03:03:55 PM

Hello!

Did you change the symmetry via define?
It seems that the symmetry group and the orbitals
don't match.

Cheers,
Arnim

Title: Re: I_h symmetry for dscf (and rimp2 possibily)
Post by: Marisa on October 13, 2008, 09:07:26 PM

Yes,  I changed symmetry from define.

Title: Re: I_h symmetry for dscf (and rimp2 possibily)
Post by: christof.haettig on January 11, 2009, 12:54:25 PM

Well, you have to the specify the symmetry in the geometry section of define!
Else a lot of things can and/or will go wrong:
           * the molecule might not be in the standard orientation needed for the particular point group
           * the MOs will be wrong
           * the occupation ($closed shell, etc.) will be wrong

Christof