Golden,
This list is for discussing the Orca screen reader.
I think the site you're looking for is <https://orcaforum.kofo.mpg.de/app.php/portal>
Hope this helps,
Jeremy
Dear All,
Few years ago by using version 2.9 I used to include TZVP basis set for Au and DZP basis set for all other atoms. to calculate hyperfine and quadrupole tensors using SARC basis set.
I am trying to get hyperfine coupling constants using orca '4.0.1.2'.
The molecule that I am trying to have Au, Cd, S, C and H atoms. I want to use the Scalar relativistic effects using ZORA and to include all core electrons explicitly in the calculation of the hyperfine and quarupole tensors using SARC basis set. In this calculation I do have trouble specifying the basis sets needed for the calculation and would like your expert opinion on this.
In the calculation I am using:
'! UKS BP86 RI ZORA SARC/J
%basis basis "ZORA-def2-TZVP"
newGTO Au "SARC-ZORA-TZVP" end
newGTO Cd "old-ZORA-TZVP" end
end
* xyz 1 2
{include the coordinates }
*
%eprnmr Nuclei = all Au { aiso, adip, fgrad, rho }
gtensor 1 ori -3
end
'
I want to know few things on the above specifications.1) Is there any SARC basis set for "Cd" atoms ?
2) Does the above specification make sense to calculate the hyperfine and quarupole tensors?
thanks
golden
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