#!/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