Quote:Roycuevas Aug 27th 7:34 am
However, at the end of the output file there is a list of global arrays as in which is also labeled
array 4 => double precision dft_bg:vxc(5,5), handle: -941
I do not think the array labeled with handle -941 is the one that corresponds to vxc as its diagonal structure and values seem to correspond to the orbital energies.
Could you clarify this for me?
Thanks in advance
Roger
Roger,
Unfortunately I cannot find any entry labeled as dft_bg:vxc in the released source of NWChem. It is most likely coming out from a local modification at your site.
Edo
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