Well, I compared some single point energies of nwchem and G09 and they are the same. So I guess my definitions were right.
I have problem with two more functionals though which are BHandH and LC-omegaPBE. I defined them in NWCHEM as:
xc beckehandh
and
XC xwpbe 1.00 cpbe96 1.0 hfexch 1.00
cam 0.4 cam_alpha 0.00 cam_beta 1.00
respectively. I got different single point energies from G09 and NWCHEM. I tried cam 0.3 cam_alpha 0.00 cam_beta 1.00 also for lc-omegaPBE, but still I get different single point energies. Can some one help? Below is a sample input file. My previous post on this was long time back (http://nwchemgit.github.io/Special_AWCforum/st/id472) and I was suggested to use cam 0.4 for lc-omegaPBE, but it did not work.
Here is my sample input file:
title "SCF geometry optimization"
memory 8000 mb
geometry units atomic
Ni 0.000000000000 0.000000000000 0.000000000000
C 2.100732792932 2.100732792932 -2.100732792932
O 3.315335275102 3.315335275102 -3.315335275102
C -2.100732792932 -2.100732792932 -2.100732792932
O -3.315335275102 -3.315335275102 -3.315335275102
C -2.100732792932 2.100732792932 2.100732792932
O -3.315335275102 3.315335275102 3.315335275102
C 2.100732792932 -2.100732792932 2.100732792932
O 3.315335275102 -3.315335275102 3.315335275102
end
DRIVER
tight
maxiter 50
END
dft
convergence energy 1e-8
direct
grid fine
iterations 300
XC xwpbe 1.00 cpbe96 1.0 hfexch 1.00
cam 0.4 cam_alpha 0.00 cam_beta 1.00
end
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