Subject: [Q:] energy calculation of large molecule

From: <[email-masked]>
Date: Wed, 11 Sep 1996 14:59:32 +0200 (MES)

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

  [email-masked]

  Institute for Analytical Chemistry
  University of Regensburg
  Germany