Example: MCD: H2O
*****************

"Download H2O_MCD.run"

   #! /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).


   $AMSBIN/ams <<eor
   System
     atoms
       O            0.0000    0.0000    0.0000
       H            0.0000   -0.7071    0.7071
       H            0.0000    0.7071    0.7071
     end
     charge 1
   end

   Task SinglePoint

   Engine ADF
     title water MCD
     allpoints
     excitations
       lowest 20
       mcd NMCDTERM=5
       onlysing
     end
     basis
       type DZP
     end
     relativity
       level scalar
       formalism ZORA
     end
     somcd
     spinpolarization 1
     unrestricted
   EndEngine
   eor

