Multiwfn forum / Energy difference of different spin states in Gaussian

Re: Energy difference of different spin states in Gaussian

dummy@example.com (Zubair Sadiq) — Thu, 07 Sep 2023 08:54:36 +0000

Thank You Dear Sir.

Re: Energy difference of different spin states in Gaussian

dummy@example.com (sobereva) — Wed, 06 Sep 2023 15:13:15 +0000

If you refer to transition metal coordinates, the spin state of ground state is dependent of ligands. You can compare energy of different spin states.

If you refer to single atoms, the relative energy between different electronic states is already well established and you can find data via Google.

Energy difference of different spin states in Gaussian

dummy@example.com (Zubair Sadiq) — Wed, 06 Sep 2023 07:43:19 +0000

For Fe (Singlet, Triplet, Quintet) and Co (Doublet, Quartet), what is the correct energy order between spin states of Fe and between spin states of Co in gaussian (UDFT)?