From owner-chemistry@ccl.net Mon May 18 12:26:01 2009
From: "Nuno A. G. Bandeira nuno.bandeira(~)ist.utl.pt" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: Too many resonance structures in NRT
Message-Id: <-39342-090518122417-27361-EWczmJ5prg3hlF3oD9C7tg|a|server.ccl.net>
X-Original-From: "Nuno A. G. Bandeira" <nuno.bandeira=-=ist.utl.pt>
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Date: Mon, 18 May 2009 17:24:05 +0100
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Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira=ist.utl.pt]

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Bear in mind that NRT jobs are computationally very intensive. An 
indenyl molybdenum complex took me a few days to get through to 
completion on a modified NBO code.

Most likely for that kind of structure you will not get any results at 
all I'm sorry to say. You might try to increase the memory allocation in 
the source code and recompile. NRT needs as much memory as it can get 
just like in an ordinary MCSCF run.

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
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