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Majumder.21

Member

Registered: 2024-03-13

Posts: 2

unrestricted wB97X-D and TPSSh functionals for paramagnetic species

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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

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

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

Majumder.21

Member

Registered: 2024-03-13

Posts: 2

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

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

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

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.