#! /bin/sh
# Example calculates expectation value of S^2 (<S^2>) of CuH+ in various
# symmetries, using unrestricted density functional theory.
AMS_JOBNAME=first $AMSBIN/ams <<eor
System
atoms
Cu 0.0 0.0 0.0
H 1.463 0.0 0.0
end
charge 1.0
end
Task SinglePoint
Engine ADF
title calculate expectation value of S-squared
basis
core Small
type TZP
end
spinpolarization 1.0
symmetry Nosym
unrestricted Yes
EndEngine
eor
AMS_JOBNAME=second $AMSBIN/ams <<eor
System
atoms
Cu 0.0 0.0 0.0
H 0.0 0.0 1.463
end
charge 1.0
end
Task SinglePoint
Engine ADF
title calculate expectation value of S-squared
basis
core Small
type TZP
end
spinpolarization 1.0
symmetry C(LIN)
unrestricted Yes
EndEngine
eor
AMS_JOBNAME=third $AMSBIN/ams <<eor
System
atoms
Cu 0.0 0.0 0.0
H 1.463 0.0 0.0
end
charge 1.0
end
Task SinglePoint
Engine ADF
title calculate expectation value of S-squared
basis
core Small
type TZP
end
spinpolarization 1.0
symmetry C(S)
unrestricted Yes
EndEngine
eor
AMS_JOBNAME=fourth $AMSBIN/ams <<eor
System
symmetrize
atoms
Cu 0.0 0.0 0.0
H 1.463 0.0 0.0
end
charge 1.0
end
Task SinglePoint
Engine ADF
title calculate expectation value of S-squared
basis
core Small
type TZP
end
spinpolarization -1.0
unrestricted Yes
EndEngine
eor