Example: Damped Verdet constants: Propene¶

Download DampedVerdet.run

#!/bin/sh


# Specify the subkey MAGOPTROT in the AORESPONSE key to calculate the Verdet
# constant. Here it is specified together with the LIFETIME key, such that the
# real and imaginary part of the damped Verdet constant will be calculated.


$AMSBIN/ams <<eor
System
  atoms
     C   0.867000     1.441800     3.000000
     C   0.849400     2.777300     3.000000
     C   2.115500     0.591200     3.000000
     H  -0.088300     0.909000     3.000000
     H  -0.085900     3.336500     3.000000
     H   1.772400     3.363200     3.000000
     H   2.737100     0.793300     2.115200
     H   1.876900    -0.479100     3.000000
     H   2.737100     0.793300     3.884800
  end
end

Task SinglePoint

Engine ADF
  title Propene
  allpoints
  aoresponse
    alda
    frequencies 0.2 [Hartree]
    giao
    lifetime 0.007
    magoptrot
    scf converge 1d-5 iterations 25
  end
  beckegrid
    quality good
  end
  basis
    core None
    type DZP
  end
  noprint sfo
  symmetry nosym
  xc
    model SAOP
  end
EndEngine

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