Using the PW86 + PBE XC functional with XDM in nwchem


Clicked A Few Times
Hi all,

Just wondering if anyone has had experience combining XC functionals?

I'm not sure how to use the pw86pbe combination as described in the XDM documentation (pw86 as exchange, pbe for correlation):
http://schooner.chem.dal.ca/wiki/XDM#A_note_about_using_XDM_in_nwchem

How would I go about including this in my input file? I can't work it out from the online manual

dft
 x perdew86 1.0 c PBE
xdm a1 0.8829 a2 1.1669
direct
iterations 10
print kinetic_energy
end

Thanks,
A

Clicked A Few Times
Please close thread. I think I got the answer
So by reading my output, I think something like this worked:

dft
 xc xperdew86 1.0 cpbe96 1.0
xdm a1 0.8829 a2 1.1669
direct
iterations 10
print kinetic_energy
end


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