CCL:G: ECD

[Ionescu Sorana <sorana**gw-chimie.math.unibuc.ro>]

 Sent to CCL by: Ionescu Sorana [sorana- -gw-chimie.math.unibuc.ro]
 hi all,
 i have a question relative to the ecd calculation in gaussian. is it
 possible to calculate also an induced cd spectrum of a host-guest complex
 between, for instance, an achiral ligand and a cyclodextrin? i am
 interested whether the calculated ecd spectrum of the complex at its
 optimised geometry is indeed the real induced cd spectrum or not. and if
 not, which would the procedure be.
 thanks a lot!
 cheers,
 sorana
 --
 Dr. Sorana IONESCU
 Assistant Professor
 Department of Physical Chemistry
 University of Bucharest
 Bd. Regina Elisabeta 4-12,
 030018 Bucharest, Romania
 Phone: (+)40.21.314.35.08/room 2173
 Fax: (+)40.21.315.92.49
 e-mail: sorana__gw-chimie.math.unibuc.ro;
         sorana__icf.ro
 http://gw-chimie.math.unibuc.ro