| 10:44:18 AM PST - Thu, Jan 17th 2013 |
|
need to use symmetry
|
Volker,
The only ingredient that you are missing in your input file is symmetry.
Unfortunately NWChem 1) does not have spherical symmetry (the one appropriate for atoms) and 2) we leave c1 as the point group for atoms.
The trick is to assign oh as a point group, then you will get the desired (and correct) 2/3 occupation of the p orbitals;
have a look at the input file at the bottom.
Cheers, Edo
title "C_pv3z"
geometry
C 0.0 0.0 0.0
symmetry oh
end
basis
C library aug-cc-pvtz
end
dft
grid xfine
smear 1d-6
xc slater perdew81
end
TASK DFT
|