Example: MCD including zero-field splitting: H2O¶

Download H2O_MCD_ZFS.run

#! /bin/sh


# 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<=1.


$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 2
end

Task SinglePoint

Engine ADF
  title water MCD with zero-field splitting
  allpoints
  excitations
    lowest 20
    mcd NMCDTERM=5 NODIRECT NTEMP=2 TMIN=1.0 TMAX=300.0 NBFIELD=2 BMIN=1.0 BMAX=8.0
    onlysing
  end
  basis
    type DZP
  end
  relativity
    level scalar
    formalism ZORA
  end
  somcd
  spinpolarization 2
  unrestricted
  zfs
EndEngine
eor