#! /bin/sh
# Example for the calculation of magnetic circular dichroism (MCD). 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).
$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 1
end
Task SinglePoint
Engine ADF
title water MCD
allpoints
excitations
lowest 20
mcd NMCDTERM=5
onlysing
end
basis
type DZP
end
relativity
level scalar
formalism ZORA
end
somcd
spinpolarization 1
unrestricted
EndEngine
eor