Example: MCD: H2O¶
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