[CP2K-user] MULTIPLICITY setting doesn’t work in GEO_OPT?

[Yanyan Zhang]

Hi All

I tried to optimize a O2 molecule (triplet) when MULTIPLICITY=1 or 3, 
respectively. And the result is that their energies were equal. 
So I used their wfn file to calculate the energy finely. But an error 
occurred when I used the wfn file whose MULTIPLICITY=3. 
 *******************************************************************************
 *   
___                                                                       *
 *  /   
\                                                                      *
 * 
[ABORT]                                                                     
*
 *  \___/      Restarting an LSD calculation from an LDA wfn only works 
for    *
 *    |                         multiplicity=1 
(singlets).                     *
 *  
O/|                                                                        *
 * /| 
|                                                                        *
 * / \                                                          
qs_mo_io.F:934 *
 *******************************************************************************

Then I closed the SCF_GUASS RESTART,  the calculation completed 
successfully. 
and the energy of MULTIPLICITY=3 was really lower than MULTIPLICITY=1.

So I want to confirm if the MULTIPLICITY setting doesn’t work in GEO_OPT?




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