run DFT using ROHF wavefunctions


  • Guest -
4:54:49 PM PDT - Tue, Aug 16th 2011
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,

Forum Regular
6:16:59 AM PDT - Thu, Aug 18th 2011
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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