From:	"Dr. Daniel Glossman" <glossman "at@at" overnet.com
Date:	Mon, 04 Jan 1999 13:24:30
Subject:	Pop=Bonding calculation

 Dear netters:

 I have been doing some G94W calculations on several molecules with the
 POP=Bonding keyword, but I don't know how to do an interpretation of
 the results and the Gaussian 94 manual is not very informative in this
 respect.

 For example, after the title "... Condensed to atoms (all electrons..."
 I got a symmetric matrix with diagonal elements equal to zero.

 1) What do the numbers mean?
 2) Where do they come from?
 3) Are they related to the so called bond order analysis?
 4) Are there any bibliographic references for the calculation of these
    numbers?

 After that I got the total atomic charges. These charges are different
 from those coming from a traditional Mulliken population analysis in
 that they are not summed up to the charge of the molecule under study.
 
 Again, 1) What do these charges mean?
 2) What's the meaning of the summation?
 3) Where do these numbers come from?
 4) which are the bibliographic references?


 Thanks in advance for a kind consideration of this request.

 Best regards



					Dr. Daniel Glossman

*****************************************************************************
 Universidad Nacional de Lujan
 Departamento de Ciencias Basicas	e-mail: glossman()at()overnet.com.ar
 Casilla de Correo 221			phone: (+54) 1 5533797
 (6700) Lujan				fax: (+54) 1 5539824
 Republica Argentina

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