From owner-chemistry@ccl.net Mon Jan 25 08:58:01 2010 From: "Sergio E. Galembeck segalemb,,usp.br" To: CCL Subject: CCL:G: NICSpi,zz for radicals Message-Id: <-41104-100125085656-26162-S1LT/g4zkYe2XbW9OVgVBw^-^server.ccl.net> X-Original-From: "Sergio E. Galembeck" Date: Mon, 25 Jan 2010 08:56:52 -0500 Sent to CCL by: "Sergio E. Galembeck" [segalemb.:.usp.br] Dear CCLers, I am trying to calculate NICSpi,zz for a radical, using NBO 5.0 interfaced with Gaussian98, and B3LYP/6-31G(d,p) but for several systems the calculation finishes with the following error during NLMO analysis: Confused about IRwCx. Error termination via Lnk1e in /usr/g98/l607.exe. Job cpu time: 0 days 0 hours 12 minutes 35.6 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 1 Scr= 1 Segmentation fault Thank you very much, Sergio From owner-chemistry@ccl.net Mon Jan 25 09:45:00 2010 From: "mhmd t. aish mhmdaish::yahoo.com" To: CCL Subject: CCL:G: TDDFT Message-Id: <-41105-100125094237-16907-3Bjxq7+2oPwdyOjhL1hcBA|server.ccl.net> X-Original-From: "mhmd t. aish" Date: Mon, 25 Jan 2010 09:42:34 -0500 Sent to CCL by: "mhmd t. aish" [mhmdaish^^yahoo.com] Dear All; Is there a methodology to determine the fluorescence enhancement and quenching by using TDDFT using for example Gaussian 03? Best Regards From owner-chemistry@ccl.net Mon Jan 25 11:44:01 2010 From: "Nicholas Labello label030*umn.edu" To: CCL Subject: CCL: Minnesota Supercomputing Institute Workshop Schedule Message-Id: <-41106-100125113927-27591-d6FKwuh3ocjmyZox5fW8Ww*server.ccl.net> X-Original-From: Nicholas Labello Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 25 Jan 2010 10:09:09 -0600 MIME-Version: 1.0 Sent to CCL by: Nicholas Labello [label030/./umn.edu] MSI begins another semester of lectures and workshops this week. A few items relevant to the computational chemistry community are below. The full schedule can be found at the following link: https://www.msi.umn.edu/tutorial. These workshops are free for academics in Minnesota. Other parties are generally welcome, but please email the instructor before making plans to attend. Introduction to PyMol Date: Thursday, February 11, 2010, 10:00 am - 04:00 pm Dr. Can Erol Ergenekan, MSI Introduction to GAMESS and GAMESSPLUS Date: Tuesday, April 13, 2010, 01:00 pm - 03:00 pm Dr. Benjamin J. Lynch, MSI Introduction to VMD and NAMD Date: Tuesday, April 27, 2010, 01:00 pm - 03:00 pm Dr. Nicholas P. Labello, MSI Regards, Nick -- Nicholas P. Labello, Ph.D. Computational Biochemistry Consultant Minnesota Supercomputing Institute for Advanced Computational Research University of Minnesota Walter Library #521 117 Pleasant Street Minneapolis, MN 55455 612.624.7427 nlabello.:.msi.umn.edu From owner-chemistry@ccl.net Mon Jan 25 12:18:00 2010 From: "Daniel Tunega daniel.tunega/a\univie.ac.at" To: CCL Subject: CCL: Call for papers for Geoderma journal Message-Id: <-41107-100125121138-10601-Q3vxmpYnvNr+WbJvELewHg*o*server.ccl.net> X-Original-From: "Daniel Tunega" Date: Mon, 25 Jan 2010 12:11:33 -0500 Sent to CCL by: "Daniel Tunega" [daniel.tunega .. univie.ac.at] CALL FOR PAPERS Special issue on "Advances of molecular modeling of biogeochemical interfaces in soils" in GEODERMA journal. In October 2009, the symposium on "Advances of Molecular Modeling of Bio-Geo-Chemical Interfaces Perspectives for Soil Research 2009" was held in Jena, Germany. (http://www.spp1315.uni-jena.de/Symposium_2009.html). The main focus of this symposium was to demonstrate the increasing weight of molecular modeling methods (from force-field based to quantum chemical) including Monte Carlo and molecular dynamics techniques and their potential to contribute to better understanding of functionalities of biogeochemical interfaces in soils and help to interpret macroscopic observations in soils. The symposium was open for the presentation of various experimental techniques combined with molecular modeling studies confirming the importance of such combination for soil research. Based on the success of the symposium, the organizers together with the journal Geoderma decided to prepare a special issue on "Advances of molecular modeling of biogeochemical interfaces in soils". We would like to invite you to submit contributions to the Geoderma special issue addressing applications of molecular modeling methods in soil science. Combining experimental and theoretical works are very welcomed. The deadline for the manuscript submission is May 2010. Who is interested in contributing to the special issue, please contact one of the listed persons until the middle of February 2010: Dr. Daniel Tunega Institute of Soil Research University of Natural Resources and Applied Life Sciences Vienna Peter-Jordan-Strasse 82, A-1190 Vienna, Austria Tel:++43 1 47654 3131; Fax:++ 43 1 47654 3130 E-mail: daniel.tungea/a\boku.ac.at Prof. Martin Gerzabek Institute of Soil Research University of Natural Resources and Applied Life Sciences Vienna Peter-Jordan-Strasse 82, A-1190 Vienna, Austria Tel:++43 1 47654 3102; Fax:++ 43 1 47654 3130 E-mail: martin.gerzabek/a\boku.ac.at Prof. Kai Uwe Totche Institut fr Geowissenschaften Friedrich Schiller Universitt Jena Hydrogeologie, Burgweg 11, D-07749 Jena, Germany Tel: +49 3641 948650; Fax: +49 3641 948622 E-mail: kai.totsche/a\uni-jena.de From owner-chemistry@ccl.net Mon Jan 25 14:21:01 2010 From: "Xiaohua Zhang xhzhang1978---gmail.com" To: CCL Subject: CCL: Anyone knows good softwares to determine hybridization of metals? Message-Id: <-41108-100125121845-13741-fRfvDcYivai6ntHibP+3VA---server.ccl.net> X-Original-From: "Xiaohua Zhang" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 25 Jan 2010 11:11:58 -0500 MIME-Version: 1.0 Sent to CCL by: "Xiaohua Zhang" [xhzhang1978#gmail.com] Does anyone know software to determine hybridization of metals, such as, K, Ca, Fe, Zn, Mg, Mn, Ni, Mo, Se, Cr, Cu, V? Thank you very much! Best wishes! Xiaohua Zhang From owner-chemistry@ccl.net Mon Jan 25 19:40:00 2010 From: "Chad Johnston chad.johnston.:.engr.uconn.edu" To: CCL Subject: CCL:G: Gaussian and gaussview compatibility Message-Id: <-41109-100125184750-12900-fVkajqfTBbsybBC4IKOkeQ##server.ccl.net> X-Original-From: "Chad Johnston" Date: Mon, 25 Jan 2010 18:47:46 -0500 Sent to CCL by: "Chad Johnston" [chad.johnston() engr.uconn.edu] Hi all; I currently use Gaussian09 with the older Gaussview3.09. Whenever I try to open an output file I get the same error saying that the last line read = 112. Does anyone know of any compatibility issues between output files produced in G09 and older versions of Gview? Thanks, Chad Johnston chad.johnston%x%engr.uconn.edu From owner-chemistry@ccl.net Mon Jan 25 20:16:01 2010 From: "zoran matovic zmatovic:_:kg.ac.rs" To: CCL Subject: CCL: Anyone knows good softwares to determine hybridization of metals? Message-Id: <-41110-100125162227-3794-f41WYhYubFOFcbe0tZsNbw-x-server.ccl.net> X-Original-From: "zoran matovic" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="ISO-8859-1"; reply-type=original Date: Mon, 25 Jan 2010 21:29:54 +0100 MIME-Version: 1.0 Sent to CCL by: "zoran matovic" [zmatovic * kg.ac.rs] Hi Xiaohua Zhang, NBO5.0 is quite suitable for hybridization of metals inside organic molecule. zoran ----- Original Message ----- > From: "Xiaohua Zhang xhzhang1978---gmail.com" To: "Matovic, Zoran D " Sent: Monday, January 25, 2010 5:11 PM Subject: CCL: Anyone knows good softwares to determine hybridization of metals? > > Sent to CCL by: "Xiaohua Zhang" [xhzhang1978#gmail.com] > > Does anyone know software to determine hybridization of metals, > such as, K, Ca, Fe, Zn, Mg, Mn, Ni, Mo, Se, Cr, Cu, V? > > Thank you very much! > > Best wishes! > > Xiaohua Zhang> -------------------------------------------------------------------------------- No virus found in this incoming message. Checked by AVG - www.avg.com Version: 9.0.730 / Virus Database: 271.1.1/2644 - Release Date: 01/25/10 08:36:00 From owner-chemistry@ccl.net Mon Jan 25 23:25:01 2010 From: "shabbir Muhammad agri_chemist++yahoo.com" To: CCL Subject: CCL:G: Reply: G: Dipole moment in excited state by G09 Message-Id: <-41111-100125232403-4779-4FCZf+o18et87gL/qlDHkQ+/-server.ccl.net> X-Original-From: "shabbir Muhammad" Date: Mon, 25 Jan 2010 23:23:59 -0500 Sent to CCL by: "shabbir Muhammad" [agri_chemist{}yahoo.com] Dear all I got the answer from Gaussian tech.team about above stated problem and want to share with all my computational colleagues. here under is their the reply from G09 team; Thank you Muhammad Shabbir for giving us a chance to comment. You are correct G09 can compute the dipole moment for the excited state using TD-DFT with the route you give below. If you look at the top of the population analysis you will find ********************************************************************** Population analysis using the CI density. ********************************************************************** to indicate which density was used. For the ground state this would be SCF and CI includes CIsingles, TD-DFT and other CI methods. Properties like the dipole moment, Mulliken charge distribution etc will use this density. Note that this will be done for the first structure in the optimization and the last. The final case will correspond to the optimized excited state structure. The first could be a vertical excitation if the initial geometry was the ground state optimized structure.> agri_chemist_._yahoo.com" wrote: > > Sent to CCL by: " [agri_chemist%a%yahoo.com] > Thank you dear Dr Ponnadurai for your value adding suggestion. I have already sent them message and waiting for reply... > > > Sent to CCL by: "Dr Ponnadurai Ramasami" [ramchemi%%intnet.mu] > > why don't you contact Gaussian help/support? > > > > ----- Original Message ----- > > > > Subject: CCL: Dipole moment in excited state by G09 > > > > Dear CCL users, > > > We are using G09 and I want to calculate the change in dipole moment > > > between ground state and first excited state. I used the > > > command line #P Opt TD (Dirict,Singlet) B3LYP/6-31G* Current = Density > > > test. > > > Can I say that the dipole moment of this optimized structure is in its > > > first excited state? > > > Or any other keyword or precautions to calculate the dipole moment in > > > excited state with G09 because its very new version? > > > > > > I will be appreciating for this act of kindness. > > > Looking forward to here about this topic. > > > > > > Regards > > > > > Shabbir Muhammad > > > > > > > > > > > >