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

Download LocMO_Resp.run

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

end input
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