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

[Bin Gu]

Hi Micheal: 

Yes it is a system with an excess electron. 
Thanks for the help. 

Bin

On Saturday, June 21, 2014 4:11:28 PM UTC+1, Michael wrote:
>
> 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 
>
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