#!/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