From NWChem
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Just Got Here
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| 11:22:45 PM PDT - Sat, Oct 13th 2012 |
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ZORA SO properties?
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Hi,
does NWChem 6.1.1 have spin-orbit zora properties, such as NMR shieldings and J-couplings? I have been trying something like
...
relativistic
zora on
zora:cutoff 1d-30
end
property
shielding
efieldgrad
end
task sodft property
...
but the outcome is "hnd_property: theory not specified". Scalar ZORA works fine.
Thanks in advance,
Juha
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