13 PTCL4H22-: FRAGMENTS AGAIN

Sample directory: adf/e_Frags_PtCl4H2

The (scalar) relativistic option (Pauli formalism) is used because of the presence of the relativistic Pt atom. The complex is built from fragments H₂ and PtCl₄^2-.

• Dirac: relativistic core potentials
• Basic atoms, non-default settings
• Fragments H2 and PtCl42-
• Main calculation