Vibrational circular dichroism spectra for large molecules and molecules with heavy elements.
We present an implementation of vibrational circular dichroism (VCD) spectra in TURBOMOLE. We mainly followed the route proposed by Cheeseman [Chem. Phys. Lett. 252, 211 (1996)] and extended the modules for calculating the magnetic response and vibrational frequencies accordingly. The implementation allows for gauge origin invariant employment of effective core potentials, as demonstrated for Co(ppy)3, ppy = 2-Phenylpyridine. In this way, scalar relativistic effects are covered and heavy elements can be treated. Further, with the present implementation molecular symmetry may be efficiently exploited, which makes the calculation of large (symmetric) systems feasible. The calculation of the VCD spectrum of icosahedral C6202+is shown as an illustrative application.
Institut für Nanotechnologie, Karlsruher Institut für Technologie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany.
Kevin
K
Reiter
Institut für Physikalische Chemie, Abteilung für Theoretische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe, Germany.
Michael
M
Kühn
Institut für Nanotechnologie, Karlsruher Institut für Technologie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany.
Florian
F
Weigend