| 9:23:50 PM PST - Tue, Jan 30th 2018 |
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Hi NWChem users and developers,
I have a condensed matter physics background and I am trying to learn the HF method using the NWChem code. The thing I found is that I can not successfully get a correct UHF solution of the H2 molecule. I suppose that by setting "UHF; singlet" the NWChem code will automatically find the solution that is slightly lower than the "RHF" calculation when the H-H distance is larger than 3.0 a.u.. But it turns out that the two calculations give the same energy. I have turned the symmetry off.
Your help is welcomed!
Best,
Yun-Peng Wang
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