| 1:53:36 PM PDT - Thu, Nov 2nd 2017 |
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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://nwchemgit.github.io/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
- use model potential modbas.4c
- 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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