CCL: Too many resonance structures in NRT
- From: "Nuno A. G. Bandeira"
<nuno.bandeira=-=ist.utl.pt>
- Subject: CCL: Too many resonance structures in NRT
- Date: Mon, 18 May 2009 17:24:05 +0100
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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