[Q:] energy calculation of large molecule
Dear netters.
I have a question concerning the energy calculation
of the frontier orbitals of the following molecule:
Ru C33 H31 N3 (2+) M= 860.5 g/mol
This is substituted Ruthenium-di(bipy) complex and we
like to calculate the HUMO and LUMO energies. In your
opinion: What might be the best way to do this on such
a big molecule containing a heavy atom? Is it possible
anyway?
With best regards,
R. Oestereich
oestere ^at^ uni-muenster.de
Institute for Analytical Chemistry
University of Regensburg
Germany