#!/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