From owner-chemistry@ccl.net Sat Apr 25 20:07:00 2009
From: "Nuno A. G. Bandeira nuno.bandeira**ist.utl.pt" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: Too many resonance structures in NRT
Message-Id: <-39165-090425160419-11677-rJ6uWjhxiWd+5G17dcRIog%server.ccl.net>
X-Original-From: "Nuno A. G. Bandeira" <nuno.bandeira%ist.utl.pt>
Content-Type: multipart/mixed; boundary="=======AVGMAIL-49F363C50000======="
Date: Sat, 25 Apr 2009 20:25:56 +0100
MIME-Version: 1.0


Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira,+,ist.utl.pt]

--=======AVGMAIL-49F363C50000=======
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit

David Eisenberg david.eisen]~[gmail.com wrote:
> 
> The job fails because there are more resonance structures than what the 
> computer memory can cope with.  I've increased the alloted memory to the 
> maximum, and it crashes still.  But I don't need all these structures!  I 
> only want to look at the major ones.  Is there a way of increasing the 
> threshold, so the program ignores the structures that contribute less than 
> so-and-so, and thus saves on memory?  And if it's not possible, any 
> suggestions on what I might try to find the major structures anyway?

You must up the delocalisation threshold. Since the default is 1 
kcal/mol you could try something like NRTTHR=10 or 20 and then go down 
as you please to get more resonance structures.

Cheers,
Nuno


-- 
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student % IST,Lisbon
--
--=======AVGMAIL-49F363C50000=======
Content-Type: multipart/alternative; 
	boundary="=======AVGMAIL-49F363C50000======="

--=======AVGMAIL-49F363C50000=======
Content-Type: text/plain; x-avg=cert; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline
Content-Description: "AVG certification"


No virus found in this outgoing message.
Checked by AVG - www.avg.com 
Version: 8.0.238 / Virus Database: 270.12.4/2080 - Release Date: 04/25/09 08=
:29:00

--=======AVGMAIL-49F363C50000=======--
--=======AVGMAIL-49F363C50000=======--