Problem with Singlet and Triplet spin state calculation

bharat bharats... at gmail.com
Wed Jul 4 02:23:33 CEST 2012


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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