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.

$ADFBIN/adf <<eor
TITLE twisted ethene PM localization and response prop analysis

symmetry nosym

Basis
  Type DZP
  Core None
End

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

PertLoc
  Efield
  Alfa
  Gprime
  Beta
  Dynamic
  Fulltens
End

LocOrb
  criterion PM
End

AOResponse
  opticalrotation
  giao
  frequency 1 .05 Hartree
End

eor