# Example: MCD: H2O¶

Download H2O_MCD.run

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
onlysinglet
mcd NMCDTERM=5
end

end input
eor