I_h symmetry for dscf (and rimp2 possibily)

[Marisa]

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~

[Arnim]

Hello!

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

Cheers,
Arnim

[Marisa]

Yes,  I changed symmetry from define.

[christof.haettig]

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