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