problem getting triplet state

[sayantanu]

Dear atk users,
I have taken a molecule having an atom with d2 valence shell electronic configuration, to get triplet state I take initial spin 1, but in the molecular energy state calculation it is showing equal number of up and down spin electron. Please help.

[Umberto Martinez]

Please double check that you are actually running a spin-polarized calculation: in New Caclulator, Basis settings choose Spin equal to Polarized.

If this does not work, upload your entire script.

[sayantanu]

Dear Mr. Martinez,
I have done spin polarized calculation. Here is the script. Please find it as attachment.

[sayantanu]

I have given the script, Please help

[Umberto Martinez]

Everything looks fine with your script.

I am afraid that the unpolarized solution is what you can get with DFT  ...
however, in my opinion you can still improve your analysis by optimizing the geometry and using a more complete basis set (you are now using SingleZeta).
Hope it helps!