[CP2K-user] [CP2K:19405] Questions on the use of the WFN_MIX function to obtain the open-shell singlet state

[John Zhang]

Hi

I want to obtain an open-shell singlet state wave function for a C2 
molecule using the WFN_MIX function. I first performed a quintet state 
calculation (converged smoothly) and tried to use this quintet state wave 
function as the initial guess in the following open-shell singlet state 
calculation. In the WFN_MIX section, I tried to flip the spin of the 
original HOMO and HOMO-1 orbitals (Also see the attached input)

    &WFN_MIX

      &UPDATE

        RESULT_MO_INDEX    -1

        RESULT_SPIN_INDEX  BETA

        RESULT_SCALE       0.00000


        ORIG_MO_INDEX      2

        ORIG_SPIN_INDEX    ALPHA

        ORIG_SCALE         1.0000


        ORIG_IS_VIRTUAL    .FALSE.

      &END UPDATE


      &UPDATE

        RESULT_MO_INDEX    -2

        RESULT_SPIN_INDEX  BETA

        RESULT_SCALE       0.00000


        ORIG_MO_INDEX      1

        ORIG_SPIN_INDEX    ALPHA

        ORIG_SCALE         1.0000


        ORIG_IS_VIRTUAL    .FALSE.

      &END UPDATE

    &END WFN_MIX


but the calculation failed with an error message "If ORIG_IS_VIRTUAL is 
set, the array unoccupied_orbs must be associated!"

I think my usage of WFN_MIX is not correct. Could someone please help on 
this issue? Thanks!


Best 


John


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