Hi,
I am a little confused by the spin-orbit calculations settings in Nwchem 6.0.
When SODFT is switched on in the DFT directory, like
dft
sodft
end
Does the calculation use two-component spinor for calculations as stated in
Nichols, P.; Govind, N.; Bylaska, E.J.; de Jong, W.A. (2009). "Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWChem". Journal of Chemical Theory and Computation 5: 491-499.
?
If this is true, I guess the alpha/beta spin symmetries are broken and one should not set the
mult
options in dft directory anymore?
And also I see there is still reported in the output. How is that calculated?
Thanks.
Andy
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