Example: ROKS-TDA-SOC: Cd+¶

#! /bin/sh

# Example excited state calculations of Cd+, which has a doublet ground state.
# Used is spin restricted open shell Kohn-Sham (ROKS, ROSCF) with perturbative
# spin-orbit coupling for this open shell molecule, using the keyword SOPERT.
# Symmetry can not be used.

"$AMSBIN/ams" << eor
Task SinglePoint
System
    Atoms
        Cd 0 0 0
    End
    Charge 1.0
End

Engine ADF
    Basis
        Type QZ4P
        Core None
    End
    Unrestricted Yes
    SpinPolarization 1
    Scf
        ROSCF
        End
    End
    Symmetry NOSYM 
    NumericalQuality Good
    TDA
    Excitations
        Lowest 17 3
    End
    SOPERT
    End
EndEngine
eor