From owner-chemistry@ccl.net Tue Jul 15 03:32:00 2008
From: "Kayla M Keller k.keller()sussex.ac.uk" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL:G: G03 IRC Calculation
Message-Id: <-37350-080715032906-20529-YFhVYmupf9miDiQXlN/oKA..server.ccl.net>
X-Original-From: "Kayla M Keller" <k.keller a sussex.ac.uk>
Date: Tue, 15 Jul 2008 03:29:03 -0400


Sent to CCL by: "Kayla M Keller" [k.keller[]sussex.ac.uk]
Dear CCL community, 

I've been trying to run an IRC calculation using G03 and have already been successful in running the calculation with the default 6 points.  However, when I try to expand the path using the MaxPoints option it still only evaluates 6 points.  My route card is below and I have tried several variations including interchanging CalcFC and MaxPoints=# as well as varying the number of requested points, all ending with the exact same result - evaluation of only 6 points.  

# HF/Gen Pseudo=Read IRC=(CalcFC,MaxPoints=20) gfoldprint pop=min 

I would greatly appreciate any insight or suggestions you may have.

Sincerely, 

Kayla M. Keller 


-- 
Kayla M. Keller

Computational Inorganic Chemistry

Turner Group

Department of Chemistry
University of Sussex
Falmer
Brighton
BN1 9QJ 
UK

k.keller|sussex.ac.uk