From owner-chemistry@ccl.net Mon Aug 21 03:14:00 2006 From: "Tamas Gunda tgunda+*+puma.unideb.hu" To: CCL Subject: CCL:G: translating gaussian files Message-Id: <-32414-060820184807-18716-oFUubBI8b8HYIDholY4Ciw]|[server.ccl.net> X-Original-From: "Tamas Gunda" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=original Date: Sun, 20 Aug 2006 21:44:46 +0100 MIME-Version: 1.0 Sent to CCL by: "Tamas Gunda" [tgunda|a|puma.unideb.hu] You may try to input and convert the gaussian output file with Mol2mol and convert it to pdb or other formats http://web.interware.hu/frenzy/mol2mol/index.html Tamas E. Gunda Dept. of Pharmaceutical Chemistry University of Debrecen H-4010 Debrecen, POBox 36 Hungary tgunda2005 {at} puma.unideb.hu ----- Original Message ----- > From: "tcordova---ciens.ucv.ve" To: "Gunda, Tamas E " Sent: Sunday, August 20, 2006 15:52 Subject: CCL:G: translating gaussian files > Sent to CCL by: tcordova^^^ciens.ucv.ve > > > > Dear CCl memebers: > > I would like to read my output files from gaussian optimizations in > Hyperchem and Cache. However the pdb; x,y,z an Z-mattrix formats are > different and I have tried edditing without success. I appreciate if > anyone can help me on this. Thanks in advance, > > Tania > > > From owner-chemistry@ccl.net Mon Aug 21 04:04:01 2006 From: "Lubos Vrbka lists]|[vrbka.net" To: CCL Subject: CCL:G: gausian98 and nbo 5.0 on solaris Message-Id: <-32415-060821035426-18840-rFdwrv37CCmUMecNbYd9AQ*server.ccl.net> X-Original-From: Lubos Vrbka Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Mon, 21 Aug 2006 09:54:20 +0200 MIME-Version: 1.0 Sent to CCL by: Lubos Vrbka [lists{}vrbka.net] hi, i was able to solve this problem. i'm re-posting the gaussian reply in case someone will find it useful: "I have not combined these two but it appears that NBO5 has added a function named order which is conflicting the common block Order in G98 and in G03. Most compilers can deal with this so it seems like a Sun specific issue and may not have been addressed by the NBO authors. Since the references in NBO5 have to be fairly localized I would search the source for references to the function ORDER and change them to OrderX or the like to make them unique." regards, -- Lubos _-#-_" http://www.lubos.vrbka.net From owner-chemistry@ccl.net Mon Aug 21 09:11:01 2006 From: "diksha dharmendra makwani diksha__iitb.ac.in" To: CCL Subject: CCL:G: calculation of eigen values and eigen functions by G03 Message-Id: <-32416-060821090811-28715-yYe1GfABltLLr2SCVvIS7g*server.ccl.net> X-Original-From: "diksha dharmendra makwani" Date: Mon, 21 Aug 2006 09:08:10 -0400 Sent to CCL by: "diksha dharmendra makwani" [diksha\a/iitb.ac.in] Hi, I am wondering if someone can help in calculating energy eigen values and eigen functions of molecule by Gaussian 03. If it is not possible than if someone can suggest me some other alternative. Thanks, Dr. Diksha Makwani diksha[]iitb.ac.in From owner-chemistry@ccl.net Mon Aug 21 14:19:00 2006 From: "Reynier Suardiaz del =?iso-8859-1?Q?R=EDo?= reynier++fq.uh.cu" To: CCL Subject: CCL: rules for donor-aceptor power Message-Id: <-32417-060821141207-24000-cWVE4cEN9j8JCtwmpdnkKw**server.ccl.net> X-Original-From: Reynier Suardiaz del =?iso-8859-1?Q?R=EDo?= Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 21 Aug 2006 15:03:11 -0400 (CDT) MIME-Version: 1.0 Sent to CCL by: Reynier Suardiaz del =?iso-8859-1?Q?R=EDo?= [reynier%fq.uh.cu] Dear CCL menbers Does anyone know about specific work that stablish some simple rules for the donor-aceptor power in conjugative and hyperconjugugative interactions of certain chemical groups. For example how is the aceptor character of C=O compared with C=S. thanks in advance reynier From owner-chemistry@ccl.net Mon Aug 21 22:00:00 2006 From: "Joaquin Barroso-Flores joaco_barroso*o*yahoo.com" To: CCL Subject: CCL:G: basis set recovery from logfile Message-Id: <-32418-060821175540-26906-AYvsoL/LYXZJFtwM9modyA..server.ccl.net> X-Original-From: "Joaquin Barroso-Flores" Date: Mon, 21 Aug 2006 17:55:40 -0400 Sent to CCL by: "Joaquin Barroso-Flores" [joaco_barroso!^!yahoo.com] Greetings everyone, Some time ago I performed some calculations on rather large systems using the GEN keyword in Gaussian (both 98 and 03) to use external/edited basis sets. For various reasons, now I only have access to the log files and not to the input nor to the .chk files. I've performed this calculations using the GFPRINT keyword so I could use Molekel afterwards. Nowadays I would like to retake some of this calculations but I don't want to re-edit the entire basis set! Is anybody aware of a way to extract the basis set from a log file in such conditions? (I know if I had used GFINPUT I would have no troubles now) Thanks in advanced Joaqun Barroso-Flores From owner-chemistry@ccl.net Mon Aug 21 23:48:00 2006 From: "Thomas Steinbrecher thomas.steinbrecher*_*physchem.uni-freiburg.de" To: CCL Subject: CCL: Analytical Gradients in the Halfelectron Method Message-Id: <-32419-060821210502-12309-ywyS3C5lFBFDbtqcN2PB8w-#-server.ccl.net> X-Original-From: "Thomas Steinbrecher" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="ISO-8859-1" Date: Tue, 22 Aug 2006 03:05:02 +0200 MIME-Version: 1.0 Sent to CCL by: "Thomas Steinbrecher" [thomas.steinbrecher^^physchem.uni-freiburg.de] Dear CCLers, I am trying to implement Dewar's halfelectron method (as detailed in JACS, 90:8, 1968, 1953-1957) into semiempirical QM code. While adding in the energy correction terms to the final SCF energy was straightforward, it wasn't possible to add a similar simple analytical correction term to the gradients and get results that aggree with numerically calculated gradients. We assumed this is because the additional energy is not considered in the SCF calculation, so the final result is not self-consistent any more. Can anyone point me to a reference where this halfelectron method has been implemented including correct analytical gradients or explain to me why it can't be done? Any help would be greatly appreciated here, thanks in advance, Thomas Dr. Thomas Steinbrecher Institut für physikalische Chemie Albertstr. 23a 79108 Freiburg