QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sayantanu on January 27, 2015, 11:51

Title: problem getting triplet state
Post by: sayantanu 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.

Title: Re: problem getting triplet state
Post by: Umberto Martinez 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.

Title: Re: problem getting triplet state
Post by: sayantanu on January 28, 2015, 08:04

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

Title: Re: problem getting triplet state
Post by: sayantanu on January 29, 2015, 10:40

I have given the script, Please help

Title: Re: problem getting triplet state
Post by: Umberto Martinez 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!