Author Topic: problem getting triplet state  (Read 3123 times)

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Offline sayantanu

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problem getting triplet state
« on: January 27, 2015, 11:51 »
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.


Offline Umberto Martinez

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Re: problem getting triplet state
« Reply #1 on: January 27, 2015, 15:49 »
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.

Offline sayantanu

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Re: problem getting triplet state
« Reply #2 on: January 28, 2015, 08:04 »
Dear Mr. Martinez,
I have done spin polarized calculation. Here is the script. Please find it as attachment.

Offline sayantanu

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Re: problem getting triplet state
« Reply #3 on: January 29, 2015, 10:40 »
I have given the script, Please help

Offline Umberto Martinez

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Re: problem getting triplet state
« Reply #4 on: January 29, 2015, 13:04 »
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!