| 5:36:34 AM PST - Mon, Jan 29th 2018 |
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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
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