From owner-chemistry@ccl.net Wed Feb 11 12:11:01 2009
From: "Robert V. Kolakowski rkolakow|-|rci.rutgers.edu" <owner-chemistry\a/server.ccl.net>
To: CCL
Subject: CCL:G: NBO $DEL calculation error
Message-Id: <-38594-090211120347-4508-3G6L2CnMl2KjM0DLj2Qb8A\a/server.ccl.net>
X-Original-From: "Robert V. Kolakowski" <rkolakow%rci.rutgers.edu>
Date: Wed, 11 Feb 2009 12:03:43 -0500


Sent to CCL by: "Robert V. Kolakowski" [rkolakow||rci.rutgers.edu]
Hello,

   I have been trying to run an NBO orbital deletion calculation using G03 and seem to have hit a wall when optimizing larger structures. 

 ************************************************
 ** ERROR IN INITNF. NUMBER OF VARIABLES ( 57) **
 **   INCORRECT (SHOULD BE BETWEEN 1 AND 50)   **
 ************************************************

Does the default algorithm limit you to 50 variables and if so is there a way to override this?

Any help would be much appreciated.

Cheers,

Robert V. Kolakowski

Department of Chemistry
Rutgers, The State University of New Jersey
610 Taylor Road, Piscataway, NJ 08854-8087