A ZORA relativistic calculation, gzz tensor calculation, and parity violating weak force energy shift calculation

The following calculation is a two-component relativistic general complex Hartree-Fock calcyulation, followed by an evaluation of the gzz tensor for the OH molecule.

{
   name=     oh
   
   charge=   0
   
   multiplicity= 1
   
   atoms= {
      O  0.000000     .000000     .000000  
      H  0.000000    0.000000    1.800000  
   }

   basis_set_directory= ./basis_sets   ! This is the TONTO default
                                     ! Always specify *before* basis_set_kind=
   basis_set_kind= dzp
   

   scfdata= {
      kind=          uhf
   }

   scf
   

   scfdata= {
      kind=          gchf
      initial_mos=    uhf
      quantization_axis=  0 0 1
      convergence=        0.0000001
      diis_convergence=   0.0000001

      use_1e_ZORA_term= true
      use_2e_sl_term= no
   }

   scf


   put_g_tensor_information

   make_weak_force_energy_shift

}

Note: This job is untested. The two electron part has been switched off because there is currently a bug.