| 8:56:13 AM PST - Mon, Nov 21st 2011 |
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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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