Example: spin-orbit coupled MP2: atomization energy I2¶

#!/bin/sh

# MP2 results are calculated for I2 and the open shell atom I, such
# that the atomization energy of I2 can be calculated.
# The relativistic RA-X2C method is used and spin-orbit coupling is included.

# Remark: the atomization energy will be almost the same if one would compare
# the results for the relativistic methods ZORA, X2C, and RA-X2C in case
# spin-orbit coupling is included.

AMS_JOBNAME=I2 $AMSBIN/ams <<eor
System
  atoms
     I  0 0  1.333
     I  0 0 -1.333
  end
end

Task SinglePoint

engine ADF
  Basis
    Type TZ2P
    Core None
  End
  relativity
    level spin-orbit
    formalism RA-X2C
  end
  xc
    mp2
  end
endengine
eor

AMS_JOBNAME=I_SO $AMSBIN/ams <<eor
System
  atoms
     I 0.0 0.0 0.0
  end
end

Task SinglePoint

engine ADF
  Basis
    Type TZ2P
    Core None
  End
  relativity
    level spin-orbit
    formalism RA-X2C
    SpinOrbitMagnetization NonCollinear
  end
  unrestricted
  occupations integeraufbau
  symmetry nosym
  xc
    mp2
  end
endengine
eor