Example: CD spectrum with spin-orbit coupling: C2H3I¶

Download C2H3I_SOCD.run

#!/bin/sh

# Example for the calculation of an electronic CD spectrum including spin-orbit coupling
# for the molecule Iodoethene.
# The lowest 3 excited states have high triplet character, but due to spin-orbit coupling
# have non-negligible singlet character, such that the electronic CD spectrum is non-zero.
# Phosphorescence dissymmetry factors are calculated.

$AMSBIN/ams <<eor
System
  atoms
     C     -0.016815      0.033201     -0.680171
     I     -0.322076      1.796278     -1.883624
     C     -0.019887      0.012368      0.646966
     H     -0.185572     -0.930351      1.163416
     H      0.141293     -0.844352     -1.293414
     H      0.134807      0.889756      1.262747
  end
end

Task SinglePoint

engine ADF
  numericalquality Good
  excitations
    cdspectrum
    fullkernel
    lowest 4
  end
  basis
    PerAtomType Symbol=C File=ZORA/DZP/C
    PerAtomType Symbol=H File=ZORA/DZ/H
    PerAtomType Symbol=I File=ZORA/TZP/I
  end
  relativity
    level spin-orbit
  end
  title iodoethene-socd
  xc
    LibXC BP86
  end
endengine
eor