[CP2K:3903] Problem with singlet and triplet state calculation with CP2K
zamaa... at gmail.com
Fri Jul 6 12:23:50 UTC 2012
It looks like you need to add the UKS keyword in the DFT section.
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.
> Bharat Sharma
> METHOD Quickstep
> MULTIPLICITY 1 # I have used 3 for triplet state
> METHOD MNDO
> &END QS
> SCF_GUESS ATOMIC
> &END SCF
> &END DFT
> ABC 20.0 20.0 20.0
> PERIODIC NONE
> &END CELL
> Zn -1.47619650 0.72649572 0.00000000
> O 0.22380350 0.72649572 0.00000000
> &END COORD
> &END SUBSYS
> &END FORCE_EVAL
> PROJECT zno
> RUN_TYPE GEO_OPT
> &END GLOBAL
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