Example: MCD: H2O¶

#! /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).


$ADFBIN/adf <<eor
title water MCD

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

BASIS
 TYPE DZP
end

ALLPOINTS

SOMCD

UNRESTRICTED

CHARGE 1 1

RELATIVISTIC ZORA

excitations
 lowest 20
 onlysing
 mcd NMCDTERM=5
end

eor