#! /bin/sh
# Example for the calculation of magnetic circular dichroism (MCD) including
# zero-field splitting (ZFS). If the subkey MCD is included in the key
# EXCITATIONS the MCD parameters of the calculated excitations are calculated (A
# and B terms). The keys RELATIVISTIC ZORA and SOMCD are required for a
# calculation of temperature-dependent C terms. The key ALLPOINTS is required
# for an MCD calculation (if the molecule has symmetry). For zero-field
# splitting (ZFS) the electron spin S<=1.
$AMSBIN/ams <<eor
System
atoms
O 0.0000 0.0000 0.0000
H 0.0000 -0.7071 0.7071
H 0.0000 0.7071 0.7071
end
charge 2
end
Task SinglePoint
Engine ADF
title water MCD with zero-field zplitting
allpoints
excitations
lowest 20
mcd NMCDTERM=5 NODIRECT NTEMP=2 TMIN=1.0 TMAX=300.0 NBFIELD=2 BMIN=1.0 BMAX=8.0
onlysing
end
basis
type DZP
end
relativity
level scalar
formalism ZORA
end
somcd
spinpolarization 2
unrestricted
zfs
EndEngine
eor