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