Multiwfn forum / unrestricted wB97X-D and TPSSh functionals for paramagnetic species

Re: unrestricted wB97X-D and TPSSh functionals for paramagnetic species

dummy@example.com (sobereva) — Sat, 16 Mar 2024 12:05:31 +0000

I don't understand your problem. If you want to use PBE0 in Gaussian, just write PBE1PBE as keyword, see manual. If spin multiplicity is higher than 1, Gaussian automatically uses UKS formalism.

Re: unrestricted wB97X-D and TPSSh functionals for paramagnetic species

dummy@example.com (Majumder.21) — Sat, 16 Mar 2024 04:34:22 +0000

How can I use unrestricted version of PBE0-D3(BJ), wB97x-D or TPSSh for paramagnetic radicals? Thanks a lot!

Re: unrestricted wB97X-D and TPSSh functionals for paramagnetic species

dummy@example.com (sobereva) — Thu, 14 Mar 2024 02:42:49 +0000

PBE0-D3(BJ) is worth to try, which is very popular and robust in studying transition-metal complexes

unrestricted wB97X-D and TPSSh functionals for paramagnetic species

dummy@example.com (Majumder.21) — Wed, 13 Mar 2024 15:53:15 +0000

I want to explore an alkyl radical capture by a Ni(II) species and that would form Ni(III) complex which would eventually undergo C(sp3)-C(sp3) reductive elimination. I wanted to see how the optimized transition state would look like for those functionals (not single points) in gaussian16, except for the fact that I tried UB3LYP-D3 and UM06-D3 already. Any help would be appreciated.