[CP2K-user] [CP2K:19409] Re: Questions on the use of the WFN_MIX function to obtain the open-shell singlet state

[Marcella Iannuzzi]

Dear John

I think that your input might work if you remove the key ADDED_MOS from SCF.
Anyway, the input structure for wfn_mix has slightly changed in most recent 
version of the code. 

Regards
Marcella


On Saturday, October 21, 2023 at 7:52:11 PM UTC+2 John Zhang wrote:

> 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
>
>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/e5150df6-5836-46bf-8811-0a609edcf754n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231024/3e2849a2/attachment-0001.htm>