From chemistry-request@www.ccl.net  Sat Jan 30 10:32:23 1999
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Date: Sat, 30 Jan 1999 12:29:35
To: chemistry@www.ccl.net
From: "Dr. Daniel Glossman" <glossman@overnet.com.ar>
Subject: Pop=Bonding calculation
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 Dear netters:

 A while ago I've posted a message related to bond orders calculations 
 and the POP=Bonding keyword in Gaussian 94. As I received several
 requests for summaries but no answers at all, I am (hopefully) posting 
 this again:


 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

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 Universidad Nacional de Lujan
 Departamento de Ciencias Basicas	e-mail: glossman@overnet.com.ar
 Casilla de Correo 221			phone: (+54) 11 45533797
 (6700) Lujan				fax: (+54) 11 45539824
 Republica Argentina 

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