Example: (Perturbed) localized molecular orbitals in twisted Ethene¶

#!/bin/sh 


# This is example for the calculation of localized molecular orbitals, and
# perturbed localized molecular orbitals. This example uses the Pipek-Mezey
# localization method (criterion PM in the LOCORB block key). With the
# AORESPONSE block key and the subkey opticalrotation the optical rotation
# dispersion is calculated. The PERTLOC key is specified in order to calculate
# perturbed localized molecular orbitals. The subkey gprime and beta of the key
# PERTLOC are needed to analyze the optical rotation. Note that PERTLOC only
# makes sense in combination with AORESPONSE and LOCORB.

$AMSBIN/ams <<eor
System
  atoms
     C 0.000000 0.000000 0.020000
     C 1.350716 0.000000 -0.000000
     H -0.540179 -0.745428 -0.565703
     H -0.540179 0.745428 0.565703
     H 1.890895 -0.935093 -0.035837
     H 1.890895 0.935093 0.035837
  end
end

Task SinglePoint

Engine ADF
  title twisted ethene PM localization and response prop analysis
  aoresponse
    frequencies .05 [Hartree]
    giao
    opticalrotation
  end
  locorb
     criterion PM
  end
  basis
    core None
    type DZP
  end
  pertloc
    alfa
    beta
    dynamic
    efield
    fulltens
    gprime
  end
  symmetry nosym
  Relativity
    Level None
  End
EndEngine
eor