Relativistic spin-spin couplings

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Dear all

Is NWChem able to calculate NMR spin-spin couplings with a relativistic Hamiltonian (ZORA or DKH)? I understand that it can do one or the other, but from the documentation and the info I found on the web, it is not clear to me if the two can be combined.

I know I could just try it, but I don't have access to an up-and-running installation of NWChem, so any advice would be greatly appreciated.

Thanks and best wishes
Hans

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Hans,

Yes. You can do this calculation with ZORA. Just include the relativistic block with the zora keyword

relativistic
 zora on
end

In the upcoming release, we have also implemented the model potential approach for calculating zora. You can download this new version (NWChem 6.8) from the following link

http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id2459

To use the model potential approach, just include the following in the relativistic block

relativistic
 zora on
zora:cutoff 1d-30
  1. use model potential modbas.4c
  2. modelpotential 1
end

We will be documenting this very soon as part of the upcoming release.

If you need additional information, please don't hesitate to contact us. If you use NWChem 6.8 release candidate, any feedback will be very valuable to us.

Best,
-Niri

niri.govind@pnnl.gov


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