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#1 2024-03-13 15:53:15
- 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.
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#3 2024-03-16 04:34:22
- 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!
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#4 2024-03-16 12:05:31
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.
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