Example: Dynamic magnetizability: H2O¶

Download H2O_TD_magnet.run

#!/bin/sh 


# Example for time-dependent magnetizability with GIAOs (Gauge including atomic
# orbitals).


$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
  title H2O, TD magnetizability
  allpoints
  aoresponse
    alda
    fitaoderiv
    frequencies 2.103923139 [eV]
    giao
    magneticpert
    scf conv 1d-6 iter 25
  end
  comment
     purpose of this job is to calculate time-dependent magnetizability
     with GIAOs
  end
  linearscaling 100
  end
  basis
    core None
    type TZP
  end
  numericalquality good
  symmetry nosym
  xc
    gga revPBE
    lda vwn
  end
EndEngine
eor