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 eor