Triplet excited state with SA-SF-DFT

Dear all,

I would like to compute the singlet and triplet excited state energy for a closed-shell system using the Spin-Adapted Spin-Flip DFT approach. While the calculation of the singlet states goes smoothly, I am not able to get the triplets. By including the keyword “CIS_TRIPLETS = true” in the $rem section I always obtain the energy for singlet states, even if I write “CIS_SINGLETS = true”. Is there a way to obtain the triplets within this approach?

Thank you very much for your help.

Best Regards,


Could you please post your input file that shows the problem?

That code doesn’t respond to CIS_TRIPLETS. To get a triplet (S=1), you need to start from a quintet reference configuration (S=2).

Thank you very much for your help!