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Niri Govind
Feb 25, 2021, 10:58:36 AM2/25/21
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Hi, Yes. We can include scalar-relativistic effects at the ZORA level in NMR calculations.
Spin-orbit effects are not available.
In the QA/tests directory of our NWChem distribution, take a look at the ch3radical_rot_mp test case.
Best,
-Niri
Niri Govind
PNNL
On Wed, Feb 17, 2021 at 11:25 PM diegoquimico01 <diegopa...@gmail.com> wrote:
Can I perform DKH and ZORA NMR chemical shift and coupling constant? Spin-orbit is possible to include? --
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diegoquimico01
Mar 1, 2021, 5:04:26 PM3/1/21
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Thanks for the answer.
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