Spin-orbit
Just Got Here
11:51:03 AM PST - Sat, Nov 19th 2011
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

Forum Regular
8:56:13 AM PST - Mon, Nov 21st 2011
Hi,

To do two-component spin-orbit calculations you need the following:


dft
 ...
end
task sodft

if you need ZORA, add in the relativistic block as well

relativistic
zora on
end

Hope this helps. Let me know if there are any issues. We have made a number of enhancements to the zora capabilities since the 6.0 release. These are available in the latest development version (Oct 25 2011) that you can download from our website.

Best,
-Niri

Niri Govind
niri.govind@pnnl.gov


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