Example: MCD including zero-field splitting: H2O¶
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 \(\leq\) 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 onlysinglet mcd NMCDTERM=5 NODIRECT NTEMP=2 TMIN=1.0 TMAX=300.0 NBFIELD=2 BMIN=1.0 BMAX=8.0 end end input eor