Example: Verdet constants: H2O¶

Download H2O_Verdet.run

#! /bin/sh


# Specify the subkey MAGOPTROT in the AORESPONSE key to calculate the Verdet
# constant.


$AMSBIN/ams <<eor
System
  atoms
     O           0.000000    0.134692    0.000000
     H           0.869763   -0.538741    0.000000
     H          -0.869763   -0.538794    0.000000
  end
end

Task SinglePoint

Engine ADF
  allpoints
  aoresponse
    alda
    frequencies 0.088558 [Hartree]
    giao
    magoptrot
    scf converge 1d-6 iterations 25
  end
  basis
    core None
    type TZP
  end
  numericalquality Good
  symmetry nosym
  xc
    gga revPBE
    lda vwn
  end
  Relativity
    Level None
  End
EndEngine
eor