From owner-chemistry@ccl.net Mon May 18 08:53:01 2009 From: "Richie Wang richiewangtw]_[gmail.com" To: CCL Subject: CCL:G: Too many resonance structures in NRT Message-Id: <-39340-090518080204-18912-ddSxoxPvFUUPAag9Kky0Kg * server.ccl.net> X-Original-From: Richie Wang Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 18 May 2009 19:12:46 +0800 MIME-Version: 1.0 Sent to CCL by: Richie Wang [richiewangtw(0)gmail.com] 2009/4/26 Nuno A. G. Bandeira nuno.bandeira**ist.utl.pt : > David Eisenberg david.eisen]~[gmail.com wrote: >> >> The job fails because there are more resonance structures than what the >> computer memory can cope with. =A0I've increased the alloted memory to t= he >> maximum, and it crashes still. =A0But I don't need all these structures!= =A0I >> only want to look at the major ones. =A0Is there a way of increasing the >> threshold, so the program ignores the structures that contribute less th= an >> so-and-so, and thus saves on memory? =A0And 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=3D10 or 20 and then go down as you pl= ease > 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 > -- > > 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 > > In my case, I use NRT to calculate the bond order of a compound named "XK2" in PDB complex "1HVR". http://www.rcsb.org/pdb/ligand/ligandsummary.do?hetId=3DXK2&sid=3D1HVR , It's always halted with the message "Too many resonance structures", no matter what I try the NRTTHR=3D0.5~50. Following is the output with G03: (When I change NRTTHR value, but "Maximum resonance structures" is always the same.) NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 47 Memory requirements : 5743881 words of 5802280 available Warning: Low valence density detected in VALDM; Consider using NRTFDM opti= on FATAL ERROR: Too many resonance structures, MAXRES =3D 47. TOPSTR: Too many resonance structures. Error: NBHALT Could you have any suggestions to my problem? Thanks! From owner-chemistry@ccl.net Mon May 18 09:28:01 2009 From: "Ivo Filot i.a.w.filot..student.tue.nl" To: CCL Subject: CCL:G: TD-DFT in Gaussian 03W with Isotopes Message-Id: <-39341-090518060808-8720-bp19kU4CXFImbhAxlK1Mmw[a]server.ccl.net> X-Original-From: "Ivo Filot" Date: Mon, 18 May 2009 06:08:04 -0400 Sent to CCL by: "Ivo Filot" [i.a.w.filot|,|student.tue.nl] Hi, Is it possible within Gaussian 03W do to a TD-DFT calculation with the keyword ReadIsotopes? Can someone give an example input file? Cheers, I. Filot From owner-chemistry@ccl.net Mon May 18 12:26:01 2009 From: "Nuno A. G. Bandeira nuno.bandeira(~)ist.utl.pt" 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" Content-Type: multipart/mixed; boundary="=======AVGMAIL-4A118BA60000=======" Date: Mon, 18 May 2009 17:24:05 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira=ist.utl.pt] --=======AVGMAIL-4A118BA60000======= Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit 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 -- --=======AVGMAIL-4A118BA60000======= Content-Type: multipart/alternative; boundary="=======AVGMAIL-4A118BA60000=======" --=======AVGMAIL-4A118BA60000======= 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: 8.5.329 / Virus Database: 270.12.33/2120 - Release Date: 05/18/09 0= 6:28:00 --=======AVGMAIL-4A118BA60000=======-- --=======AVGMAIL-4A118BA60000=======--