Problem with Singlet and Triplet spin state calculation
bharats... at gmail.com
Wed Jul 4 00:23:33 UTC 2012
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.
MULTIPLICITY 1* # I have used 3 for triplet state*
ABC 20.0 20.0 20.0
Zn -1.47619650 0.72649572 0.00000000
O 0.22380350 0.72649572 0.00000000
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