[orca-list] hyperfine coupling with Relativistic approximations

[neranjan perera <neranjan007 gmail com>]

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