From owner-chemistry@ccl.net Wed Dec 26 21:58:01 2012
From: "Leonardo Viana Lima leonardovc.lima^_^gmail.com" <owner-chemistry!^!server.ccl.net>
To: CCL
Subject: CCL: AIMPAC and MORPHY98
Message-Id: <-48029-121226215423-3182-VUMb844ovaCW3nzN6lq6qg!^!server.ccl.net>
X-Original-From: "Leonardo Viana Lima" <leonardovc.lima{:}gmail.com>
Date: Wed, 26 Dec 2012 21:54:22 -0500


Sent to CCL by: "Leonardo Viana Lima" [leonardovc.lima###gmail.com]
Hello, CCL Subscribers.

I'm studying intramolecular hydrogen bonds using the eight Popelier's criteria. 

I have access to MORPHY98 and AIMPAC to calculate the desired proprieties, but 
in none of them I find out how to calculate the non-bonded radius of an atom 
(the shortest distance of the corresponding nucleus to the 0.001 au surface 
contour). I tried the WALL keyword in MORPHY98 but nothing was printed in 
output file.

Somebody knows how to calculate the non-bonded radius in any of this softwares?

Thanks in advance.
Leonardo.