Subject: Re: Mulliken population analysis

From: "Stefan Fau" <[email-masked]>
Date: Thu, 30 Jan 1997 12:46:49 MDT

Hi,

there is another method of determining atomic charges, the NBO analysis of 
Reed, Weinhold and coworkers. The results quite independent of the basis 
set. Furthermore, the NBO analysis gives bond orders and the best Lewis 
stucture for the molecule. The NLMO part gives information on 
(hyper)conjugation.

Review: Reed, Curtiss and Weinhold: JCP 1988, 88, p.899

Stefan
__________________________________________________________
Stefan Fau,               [email-masked]

FB Chemie der Philipps-Universitaet Marburg,
Hans-Meerwein-Str.
D-35032 Marburg