run DFT using ROHF wavefunctions

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Dear All,
Is NWChem capable to run DFT calculations using ROHF wavefunctions? I tried to run DFT calculations using B3LYP while setting the SCF wavefunction as ROHF. But it seems that NWChem would automatically use the spin polarized UHF wavefunctions to run DFT.
I am very new to NWChem. I used GAMESS a lot, and in GAMESS all I have to do is just to set scftyp=rohf,dfttyp=b3lyp.

Thanks a lot,

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi,
Yes. This can be done. It will be available in the development version that we will upload soon as well as the release which is scheduled in a couple of months.

Best,
-Niri

Niri Govind, Ph.D.
NWChem Development
PNNL


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