Example: MCD including zero-field splitting: H2O¶

#! /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.


$ADFBIN/adf <<eor
title water MCD with zero-field zplitting

atoms
 O 0 0 0
 H 0 0 1
 H 0 1 0
end

BASIS
 TYPE DZP
end

ALLPOINTS

SOMCD

UNRESTRICTED

CHARGE 2 2

RELATIVISTIC ZORA

ZFS

excitations
 lowest 20
 onlysing
 mcd NMCDTERM=5 NODIRECT NTEMP=2 TMIN=1.0 TMAX=300.0 NBFIELD=2 BMIN=1.0 BMAX=8.0
end

eor