Example: Zero-field splitting (ZFS), ESR D-tensor: NH¶

#! /bin/sh


# The zero-field splitting (ZFS) can be calculated for open shell molecules with
# electron spin S<=1, using the key ZFS.

# Only the spin-orbit contribution to ZFS is evaluated. Can be used in
# combination with LDA and GGAs. RELATIVISTIC ZORA is also required.


$AMSBIN/ams <<eor
System
  atoms
     N         0.000000    0.000000    0.007767
     H         0.000000    0.000000   -1.043445
  end
end

Task SinglePoint

Engine ADF
  basis
    type DZP
  end
  numericalquality Good
  relativity
    level scalar
    formalism ZORA
  end
  spinpolarization 2.0
  title NH Zero-field splitting
  unrestricted
  xc
    gga BECKE PERDEW
  end
  zfs
EndEngine
eor