[CP2K:5434] MP2 optimization problem No forces/gradients for LSD.mp2.F line 231

[Michael Banck]

Hi,

On Sat, Jun 21, 2014 at 06:54:14AM -0700, Bin Gu wrote:
> I am testing the RI-MP2 of cp2k. The single point run is ok. 
> 
> *But for the optimization of a small molecule, the run stopped with: *
> ---------------------------------------------
> MP2 section
>  -----------
> 
>   Used number of processes per 
> group:                                          2
>   Maximum allowed memory usage per MPI processes:        1000.00 MB
> 
>  ********************************************************************
>  
> **** 14:17:30 ERRORL2 in mp2:mp2_main processor 0  :: err=-300 No *** *** 
> forces/gradients for LSD.mp2.F line 231                              
>              ****
>  ********************************************************************
> --------------------------------------------------
> 
> Is there any clues about this problem? Thanks for any reply. 

Well, the error message should be clue enough: MP2 gradients are only
implemented for the closed shell case so far, your input has
"MULTIPLICITY 2".


Michael