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