Problem with Singlet and Triplet spin state calculation

[zuohen... at gmail.com]

Hello, my friend.

Do you solve this problem now?
I meet this problem too.

Thank you very much.

在 2012年7月4日星期三 UTC+8上午8:23:33，bharat写道：
>
> Dear 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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