[CP2K:3903] Problem with singlet and triplet state calculation with CP2K

Zamaan Raza zamaa... at gmail.com
Fri Jul 6 14:23:50 CEST 2012


It looks like you need to add the UKS keyword in the DFT section.

http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#desc_UKS

On Fri, Jul 6, 2012 at 2:22 PM, bharat <bharats... at gmail.com> wrote:
> ear Experts,
>
> I am new to CP2K. I am testing my calculation accuracy in the CP2K for the
> small system. I calculated the singlet and triplet for ZnO. Finally I have
> found the SAME ENERGY AND BOND LENGTH. It seems that there is no difference
> between MULTIPLICITY 1 and 3 for this system. I have posted my INPUT file.
> Can you please give any IDEA why I got the same result.
>
> Thank you in advance.
>
> Sincerey,
> Bharat Sharma
>
>
> &FORCE_EVAL
>   METHOD Quickstep
>   &DFT
>     MULTIPLICITY 1  # I have used 3 for triplet state
>     &QS
>       METHOD MNDO
>       &SE
>       &END
>
>     &END QS
>     &SCF
>       SCF_GUESS ATOMIC
>     &END SCF
>      &END DFT
>   &SUBSYS
>     &CELL
>       ABC 20.0 20.0 20.0
>       PERIODIC NONE
>     &END CELL
>     &COORD
>  Zn                -1.47619650    0.72649572    0.00000000
>  O                  0.22380350    0.72649572    0.00000000
>     &END COORD
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>
>   PROJECT zno
>   RUN_TYPE GEO_OPT
> &END GLOBAL
>
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