From owner-chemistry@ccl.net Sat May 26 04:32:01 2007
From: "Orlin Blajiev blajiev]|[vub.ac.be" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL: Technical question about an error message
Message-Id: <-34354-070525122735-12249-/JcyxNyDOyNqXf9Ij34SvQ]*[server.ccl.net>
X-Original-From: Orlin Blajiev <blajiev+*+vub.ac.be>
Date: Fri, 25 May 2007 17:33:15 +0200 (CEST)


Sent to CCL by: Orlin Blajiev [blajiev*vub.ac.be]

Hi all,

I try to use natural orbital analysis with CEP-121 and LANLDZ2 ECP and I got the following error (it was posted before but rarely):

Storage needed:    950490 in NPA ( 104841045 available)

 Subroutine NAOANL could not find a S-type core orbital on atom Ag    1.
 ICORE :  4  3  1  0     M :  1     LA :  1
 Error

I will appreciate any insight about what is wrong.

Orlin

Orlin Blajiev
Department of Metallurgy, Electrochemistry 
and Materials Science
Faculty of Applied Science
Vrije Universiteit Brussel
Pleinlaan 2, B-1050 Brussels
Belgium

http://www.vub.ac.be/META/

tel.: 32-(0)2-6293538
fax : 32-(0)2-6293200


From owner-chemistry@ccl.net Sat May 26 14:12:01 2007
From: "Marcos A Lorono loronom]![hotmail.com" <owner-chemistry/./server.ccl.net>
To: CCL
Subject: CCL:G: Dealing with Force Constants using G98W
Message-Id: <-34355-070526133227-8286-opjUkrhhwGs+ym2cbMbhrw/./server.ccl.net>
X-Original-From: "Marcos A Lorono" <loronom~~hotmail.com>
Date: Sat, 26 May 2007 13:32:24 -0400


Sent to CCL by: "Marcos A Lorono" [loronom=hotmail.com]
Dear Friends,

I have been trying to understand the relation between Force Constant in internal coordinates given by Gaussian and the same but in mdyne/A given by each frequencies, it must be a factor relating them, but i cannot see it!

                                   sorry, any help!


From owner-chemistry@ccl.net Sat May 26 23:52:00 2007
From: "Neil S Ostlund ostlund-.-hyper.com" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL: New Web Site
Message-Id: <-34356-070526221732-30133-G37svMopWrxRz6tPpuWe3Q[*]server.ccl.net>
X-Original-From: "Neil S Ostlund" <ostlund-*-hyper.com>
Date: Sat, 26 May 2007 22:17:28 -0400


Sent to CCL by: "Neil S Ostlund" [ostlund!A!hyper.com]
Dear Friends

Hypercube, Inc. has a whole new design for its web site that we hope will make it much easier to interact with us, get support, download freebies, etc.  The site was designed in Poland so Jan ought to be proud of his countrymen.  No Polish jokes please!  Anyway, for a cheap thrill try out our new site at www.hyper.com.

Neil Ostlund
President and CEO
Hypercube, Inc
ostlund-*-hyper.com