Example: ROKS: O2
*****************

"Download O2_ROKS.run"

   #!/bin/sh

   # Example restricted open shell Kohn-Sham (ROKS, ROSCF) for O2.

   # The method implemented in ADF needs integer occupation numbers,
   # and a positive spin polarization.
   # In this case one can use symmetry, since the calculated occupation numbers
   # will be integer, also for the orbitals in the degenerate irreps.
   # Orbitals in degenerate irreps for a given spin need to be either fully occupied or zero.
   # For example, one of the orbitals in the PI.g irrep will have
   # 2 occupied alpha electrons amd 0 beta electrons.

   "$AMSBIN/ams" << eor
   Task SinglePoint
   System
       Atoms
           O  0.000 0.000 -0.604
           O  0.000 0.000  0.604
       End
   End

   Engine ADF
       Basis
           Type TZ2P
           Core None
       End
       Occupations IntegerAufbau
       Unrestricted Yes
       SpinPolarization 2
       Scf
           ROSCF
           End
       End
       NumericalQuality Good
       XC
           Hybrid B3LYP
       End
   EndEngine
   eor
