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.


$ADFBIN/adf <<eor
  title Propene
  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
  basis
    type DZP
    core None
  end
  symmetry nosym
  allpoints
  BeckeGrid
    quality good
  End
  XC
    Model SAOP
  END
  noprint sfo
  aoresponse
    scf  converge 1d-5 iterations 25
    frequency 1 0.2 Hartree
    ALDA
    giao
    magoptrot
    lifetime 0.007
  end
eor