Problem with BSSE calculation at DFT level

[dzd]

Hello,

I'm trying to perform geometry optimization of a trimer including BSSE. Every time I get something like this:

Error in Gradient/post-HF/post-DFT step ... please check:monomer3/dftgrad.out.monomer3

 ========================
  internal module stack:
 ------------------------
    bsseenergy
 ========================

 Gradient/post-HF/post-DFT program failed!
 bsseenergy ended abnormally
error in evaluation step... aborting
 

And dftgrad.out.monomer3 ends with:

 what should i do ?
 you specified neither cartesian nor basis set gradients !
 therefore i say bye bye and wait for better seasons ....


 MODTRACE: no modules on stack

 fatal error in grad.
 grad ended abnormally

I would be grateful for any clue.

dzd

[uwe]

Hi,

is one a the monomers a single atom?

Uwe

[dzd]

Yes, monomer 3 is a Xe atom.

dzd

[qinghua]

Hello dzd,

Right now I have the same problem for BSSE correction, 46 atoms in one monomer while only 1 atom in the other monomer.
The calculation ended abnormally because of the same error. Do you still remember how you figured it out?

Other replies are also welcome and appreciated!

All the best
Qinghua

[uwe]

Hi,

BSSE corrected optimizations should generally work. In some older versions of Turbomole there was a technical problem with frozen orbitals and small fragments like atoms which was fixed several years ago.

I'd recommend to send your input to the support.

Regards,

Uwe