Tonto | ||
---|---|---|
<< Previous | Next >> |
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.