From owner-chemistry@ccl.net Tue Sep 12 09:04:01 2006 From: "gbr|ufpe.br" To: CCL Subject: CCL: thermochemical database for lanthanide compounds Message-Id: <-32518-060911223132-31929-TCelyapydOBQGI0wwgewmw/./server.ccl.net> X-Original-From: gbr##ufpe.br Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 11 Sep 2006 22:37:16 -0300 (BRT) MIME-Version: 1.0 Sent to CCL by: gbr:-:ufpe.br Hi all, I am looking for databases, papers, etc, containing thermochemical data, mainly heats of formation, for lanthanide compounds. Could anybody tell me where I can find any? Thank you very much in advance, --- Prof. Gerd Bruno da Rocha Departamento de Química Universidade Federal da Paraíba João Pessoa – PB – Brasil www.quimica.ufpb.br From owner-chemistry@ccl.net Tue Sep 12 09:39:01 2006 From: "Amit Sitt sittam%x%mail.biu.ac.il" To: CCL Subject: CCL: Computer resources Message-Id: <-32519-060911004904-28025-a9rSol/57VTWeDKx5y8PsA*server.ccl.net> X-Original-From: "Amit Sitt" Date: Mon, 11 Sep 2006 00:49:03 -0400 Sent to CCL by: "Amit Sitt" [sittam(a)mail.biu.ac.il] Hi, I was wondering if anyone is aware of supercomputing centers were it is possible to get/purchase computing time for academic comp. chem. projects. What are the restrictions (affiliation,nationality), pricing, etc. Thanks, Amit sittam{}mail.biu.ac.il From owner-chemistry@ccl.net Tue Sep 12 11:03:00 2006 From: "Jeff Hammond jhammond*uchicago.edu" To: CCL Subject: CCL: Supercomputing Centers Message-Id: <-32520-060912110210-27421-VHmze8aBiSsdZ5Ikq6lgrg#,#server.ccl.net> X-Original-From: Jeff Hammond Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 12 Sep 2006 08:01:53 -0700 MIME-Version: 1.0 Sent to CCL by: Jeff Hammond [jhammond++uchicago.edu] These US facilities grant time to external users, but you'll have to look up the details posted on the pages listed below. NSF Supercomputing Facilities PSC http://www.psc.edu/resources.html SDSC http://www.sdsc.edu/user_services/allocations/ NCSA http://www.ncsa.uiuc.edu/UserInfo/Allocations/ OSC http://www.osc.edu/hpc/support/account.shtml CTC http://www.tc.cornell.edu/Services/Allocations/ Department of Energy Facilities NERSC http://www.nersc.gov/nusers/ PNNL http://mscf.emsl.pnl.gov/accounts/ Jeff From owner-chemistry@ccl.net Tue Sep 12 11:38:00 2006 From: "Ramon Crehuet rcsqtc-x-iiqab.csic.es" To: CCL Subject: CCL: Computer resources Message-Id: <-32521-060912110511-29254-T6e7N3FE/I0xmQSJ/bwuvg#,#server.ccl.net> X-Original-From: Ramon Crehuet Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Tue, 12 Sep 2006 15:08:46 +0200 MIME-Version: 1.0 Sent to CCL by: Ramon Crehuet [rcsqtc**iiqab.csic.es] Hi Amit, Here in Barcelona we have the CESCA and BSC. BSC is free if they accept your project. But you'll have to check the restrictions on their web page... http://www.cesca.es/ http://www.bsc.es/ Cheers, Ramon Amit Sitt sittam%x%mail.biu.ac.il wrote: >Sent to CCL by: "Amit Sitt" [sittam(a)mail.biu.ac.il] > >Hi, I was wondering if anyone is aware of supercomputing centers were it is possible to get/purchase computing time for academic comp. chem. projects. What are the restrictions (affiliation,nationality), pricing, etc. >Thanks, >Amit >sittam/./mail.biu.ac.il> > > > > > From owner-chemistry@ccl.net Tue Sep 12 12:13:01 2006 From: "Tapan Gupta tapanjames__yahoo.com" To: CCL Subject: CCL:G: Problem in Viewing the modes in Gaussian03/Gaussview03 Opt+Freq Output Message-Id: <-32522-060912110019-27243-8q9ITy1fTy7pnOdSkMNtgg!A!server.ccl.net> X-Original-From: "Tapan Gupta" Date: Tue, 12 Sep 2006 11:00:19 -0400 Sent to CCL by: "Tapan Gupta" [tapanjames^yahoo.com] Dear Users, Please tell me how to pick up the assignments (potential energy distributions) in the vibrational analysis output of a gaussian 03 W run. I have done the vibrational analysis but how to know that which mode (i.e stretch, angle bend, wag, torsion) is having significant contribution at a particular frequency.The exact PED of a particular mode for example C=O stretch is how much. How to know this from gaussian 03 output. For Eg [ 14] FREQUENCY = 1630.810(CM-1) 24) a(H-N-H)adj C 35.05 21) a(C-N-H)adj RC 30.55 18) a(C-C-H)adj C 17.37 22) a(H-C-H)adj C 8.09 [ 15] FREQUENCY = 1598.460(CM-1) 23) a(H-C-N)adj C 33.62 21) a(C-N-H)adj RC 26.09 24) a(H-N-H)adj C 19.38 18) a(C-C-H)adj C 13.36 9) v(C-N)adj R 8.97 [ 16] FREQUENCY = 1579.430(CM-1) 24) a(H-N-H)adj C 41.04 21) a(C-N-H)adj RC 24.68 23) a(H-C-N)adj C 20.69 18) a(C-C-H)adj C 7.20 [ 17] FREQUENCY = 1535.250(CM-1) 22) a(H-C-H)adj C 41.75 18) a(C-C-H)adj C 21.63 24) a(H-N-H)adj C 14.38 20) a(H-C-H)adj RC 9.22 21) a(C-N-H)adj RC 6.00 [ 18] FREQUENCY = 1500.310(CM-1) 20) a(H-C-H)adj RC 55.39 18) a(C-C-H)adj C 24.75 22) a(H-C-H)adj C 9.49 Please note that the above calculations are from another software. I have performed a Opt+Freq Calculation of a molecule. This is the output file for molecule performed with 6-31g(d,p) basis set and DFT-B3LYP method. All the frequencies are clearly visible in the output file. I just want to know how these modes can be visible from gaussview03 as visible above for a different molecule and by a different software. Please note that I am using Gaussian03 and Gaussview03 for WINDOWS. Part of the Output file is pasted below. Frequencies -- 187.3824 219.3559 300.1327 Red. masses -- 4.5559 1.1143 5.2249 Frc consts -- 0.0942 0.0316 0.2773 IR Inten -- 21.6569 147.0395 2.8973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.24 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.24 3 6 0.00 0.00 0.20 0.00 0.00 0.03 0.00 0.00 0.23 4 6 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.19 5 6 0.00 0.00 -0.16 0.00 0.00 -0.02 0.00 0.00 -0.19 6 6 0.00 0.00 -0.18 0.00 0.00 -0.06 0.00 0.00 0.22 7 1 0.00 0.01 -0.47 0.00 -0.01 0.97 0.01 0.00 0.20 8 1 0.00 0.00 -0.41 0.00 0.00 0.15 0.00 0.00 -0.18 9 1 0.00 0.00 0.31 0.00 0.00 0.08 0.00 0.00 0.22 10 1 0.00 0.00 0.27 0.00 0.00 0.10 0.00 0.00 -0.49 11 1 0.00 0.00 -0.32 0.00 0.00 -0.03 0.00 0.00 -0.49 12 1 0.00 0.00 -0.28 0.00 0.00 -0.12 0.00 0.00 0.19 13 8 0.00 0.00 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 14 8 0.00 0.00 -0.25 0.00 0.00 -0.04 0.00 0.00 -0.17 4 5 6 A A A Frequencies -- 310.9794 428.1070 448.0883 Red. masses -- 5.3482 1.1825 4.8289 Frc consts -- 0.3047 0.1277 0.5712 IR Inten -- 5.0821 66.7725 7.4191 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.00 0.00 0.00 -0.07 0.07 0.21 0.00 2 6 0.07 0.00 0.00 0.00 0.00 -0.03 -0.07 0.22 0.00 3 6 0.03 0.05 0.00 0.00 0.00 0.05 0.07 0.03 0.00 4 6 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.18 0.00 5 6 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.18 0.00 6 6 0.03 -0.06 0.00 0.00 0.00 0.05 -0.07 0.04 0.00 7 1 -0.42 0.34 0.01 0.00 0.00 -0.18 0.52 -0.03 0.00 8 1 0.11 -0.62 0.00 0.00 0.00 0.95 -0.07 -0.24 0.01 9 1 0.06 0.05 0.00 0.00 0.00 0.17 0.36 0.03 0.00 10 1 0.03 -0.03 0.00 0.00 0.00 -0.01 0.03 -0.24 0.00 11 1 0.04 0.02 0.00 0.00 0.00 0.01 -0.05 -0.24 0.00 12 1 0.03 -0.05 0.00 0.00 0.00 0.14 -0.34 0.05 0.00 13 8 -0.07 0.36 0.00 0.00 0.00 0.01 0.24 -0.05 0.00 14 8 -0.12 -0.35 0.00 0.00 0.00 -0.06 -0.26 -0.02 0.00 7 8 9 A A A Frequencies -- 461.6744 560.3910 568.0213 Red. masses -- 2.6124 5.7947 4.1938 Frc consts -- 0.3281 1.0722 0.7972 IR Inten -- 5.7843 8.8999 0.3589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 -0.17 0.06 0.00 0.00 0.00 -0.20 2 6 0.00 0.00 0.19 0.17 0.05 0.00 0.00 0.00 0.21 3 6 0.00 0.00 -0.15 0.22 0.15 0.00 0.00 0.00 0.15 4 6 0.00 0.00 0.07 0.19 0.09 0.00 0.00 0.00 -0.27 5 6 0.00 0.00 0.07 -0.19 0.10 0.00 0.00 0.00 0.27 6 6 0.00 0.00 -0.16 -0.21 0.16 0.00 0.00 0.00 -0.16 7 1 0.00 0.00 -0.15 0.23 -0.19 0.00 0.00 0.00 0.08 8 1 0.00 0.00 0.54 0.23 -0.39 0.00 0.00 0.00 -0.19 9 1 0.00 0.00 -0.50 0.17 0.15 0.00 0.00 0.00 0.08 10 1 0.00 0.00 0.04 0.30 -0.12 0.01 0.00 0.00 -0.59 11 1 0.00 0.00 0.03 -0.31 -0.11 0.00 0.00 0.00 0.55 12 1 0.00 0.00 -0.54 -0.15 0.16 0.00 0.00 0.00 -0.14 13 8 0.00 0.00 -0.04 -0.11 -0.21 0.00 0.00 0.00 0.07 14 8 0.00 0.00 -0.08 0.08 -0.21 0.00 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 590.3321 697.7644 751.9196 Red. masses -- 7.2382 5.7292 1.2357 Frc consts -- 1.4862 1.6435 0.4116 IR Inten -- 1.9829 0.0441 58.4551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.00 0.00 0.00 0.38 0.00 0.00 -0.06 2 6 -0.15 -0.01 0.00 0.00 0.00 -0.40 0.00 0.00 -0.05 3 6 0.09 -0.29 0.00 0.00 0.00 0.15 0.00 0.00 0.03 4 6 0.32 -0.02 0.00 0.00 0.00 -0.20 0.00 0.00 0.06 5 6 0.32 0.00 0.00 0.00 0.00 0.20 0.00 0.00 0.07 6 6 0.11 0.29 0.00 0.00 0.00 -0.15 0.00 0.00 0.07 7 1 -0.25 -0.03 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 8 1 -0.16 -0.03 0.00 0.00 0.00 0.11 0.00 0.00 0.02 9 1 0.15 -0.29 0.00 0.00 0.00 0.56 0.00 0.00 -0.28 10 1 0.19 0.22 0.00 0.00 0.00 -0.05 0.00 0.00 -0.54 11 1 0.18 -0.23 0.00 0.00 0.00 0.03 0.00 0.00 -0.64 12 1 0.13 0.28 0.00 0.00 0.00 -0.48 0.00 0.00 -0.45 13 8 -0.22 -0.02 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 14 8 -0.21 0.03 0.00 0.00 0.00 0.05 0.00 0.00 0.01 Please give me an example in relation to above gaussian output. Your help will be great boost for me. Thanks a lot for your consideration. Sincerely, Tapan Gupta From owner-chemistry@ccl.net Tue Sep 12 12:47:00 2006 From: "Michel Petitjean ptitjean(~)itodys.jussieu.fr" To: CCL Subject: CCL: Computer resources Message-Id: <-32523-060912112102-9758-dV52eDtOJryM05l2RRF0Xw * server.ccl.net> X-Original-From: Michel Petitjean Date: Tue, 12 Sep 2006 17:20:50 +0200 (MEST) Sent to CCL by: Michel Petitjean [ptitjean_+_itodys.jussieu.fr] To: chemistry!^!ccl.net Subject: CCL: Re: Computer resources Hi, In France, the IDRIS and CINES provide powerful computing resources. see: http://www.idris.fr (click on "English version" on the left menu). Normally, it is for the french scientific community. So, you have to involve some french scientist(s) in your project before asking for an account. There is a committee which evaluates the project and decides if it is accpted or not. As long as the project is managed by a member of a french University or a french public research Institute (CNRS, INSERM, INRA, INRIA, ....), there is nothing to pay. There is only one form to fill for both IDRIS and CINES. I had myself accounts at the IDRIS and then at the CINES some years ago, and I was happy with both centers. Also, several french Universities have computing centers, but here again you need to have a cooperation with french academics. May I suggest you first to develop and test your softwares on a small computing center, and when ready, ask for running it for larger data on a supercomputing center. Michel Petitjean, Email: petitjean!^!itodys.jussieu.fr ITODYS (CNRS, UMR 7086) ptitjean!^!ccr.jussieu.fr 1 rue Guy de la Brosse Phone: +33 (0)1 44 27 48 57 75005 Paris, France. FAX : +33 (0)1 44 27 68 14 http://petitjeanmichel.free.fr/itoweb.petitjean.html Sent to CCL by: "Amit Sitt" [sittam(a)mail.biu.ac.il] > Hi, I was wondering if anyone is aware of supercomputing centers were it is possible to get/purchase > computing time for academic comp. chem. projects. What are the restrictions (affiliation,nationality), pricing, etc. > Thanks, > Amit > sittam/./mail.biu.ac.il From owner-chemistry@ccl.net Tue Sep 12 14:59:01 2006 From: "David C Young dave.young+/-springmail.com" To: CCL Subject: CCL: Supercomputer Centers Message-Id: <-32524-060912144245-9361-q9T5DuWlKz+n4+JMrthcYg|-|server.ccl.net> X-Original-From: "David C Young" Date: Tue, 12 Sep 2006 14:42:45 -0400 Sent to CCL by: "David C Young" [dave.young-,-springmail.com] Amit, The Alabama Supercomputer Center is a state run nonprofit supercomputer center. Academic researchers at the public universities in the state of Alabama can get time for free. Commercial users, and academic researchers in other locations can purchase CPU time. See the supercomputing section of the web page at http://www.asc.edu/supercomputing/index.shtml You can ask technical questions and get some general pricing by contacting me at dyoung__asc.edu To obtain a formal written quote for CPU time, contact Kim Carroll, ASA Chief Financial Officer, at kcarroll__asc.edu or 334-242-0155. David Young, Ph.D. Alabama Supercomputer Center HPC Computational Specialist, CSC Alabama Research and Education Network dyoung__asc.edu http://www.asc.edu/ (256) 971-7434 FAX: (256) 971-7491 From owner-chemistry@ccl.net Tue Sep 12 17:06:00 2006 From: "Sudhakar Pamidighantam spamidig:+:ncsa.uiuc.edu" To: CCL Subject: CCL: Supercomputing Centers Message-Id: <-32525-060912153348-12297-GNMRUcyRUaIRAk0WnAy9kw()server.ccl.net> X-Original-From: Sudhakar Pamidighantam Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Tue, 12 Sep 2006 13:35:35 -0500 Mime-Version: 1.0 Sent to CCL by: Sudhakar Pamidighantam [spamidig-.-ncsa.uiuc.edu] For US researchers also some grid/cyber infrastructure is available at www.gridchem.org that integrates multiple resources. Sudhakar. At 10:06 AM 9/12/2006, Jeff Hammond jhammond*uchicago.edu wrote: >Sent to CCL by: Jeff Hammond [jhammond++uchicago.edu] >These US facilities grant time to external users, but you'll have to >look up the details posted on the pages listed below. > >NSF Supercomputing Facilities > >PSC http://www.psc.edu/resources.html >SDSC http://www.sdsc.edu/user_services/allocations/ >NCSA http://www.ncsa.uiuc.edu/UserInfo/Allocations/ >OSC http://www.osc.edu/hpc/support/account.shtml >CTC http://www.tc.cornell.edu/Services/Allocations/ > >Department of Energy Facilities > >NERSC http://www.nersc.gov/nusers/ >PNNL http://mscf.emsl.pnl.gov/accounts/ > >JeffSudhakar Pamidighantam, Ph. D. NCSA ph:217-333-5831 e-mail:sudhakar\a/ncsa.edu From owner-chemistry@ccl.net Tue Sep 12 20:49:00 2006 From: "Molsoft Training andy ~ molsoft.com" To: CCL Subject: CCL: Molsoft Workshops - Australia and USA - Fall 2006 Message-Id: <-32526-060912204728-8197-2MQoujLY+47KVWgYVJ67Yg(~)server.ccl.net> X-Original-From: Molsoft Training Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 12 Sep 2006 17:38:35 -0700 MIME-Version: 1.0 Sent to CCL by: Molsoft Training [andy+/-molsoft.com] Molsoft (www.molsoft.com) is pleased to be hosting several workshops this fall including one for our Australian collaborators in Melbourne. Here are the details: 21st-22nd September 2006 ICM Training Workshop - Protein Structure and Drug Discovery in La Jolla, CA, USA (only one space left) 3rd-4th October 2006 ICM Training Workshop - Protein Structure and Drug Discovery in Melbourne, Australia 9th-10th November 2006 Modern Drug Target Crystallography and Structure Based Drug Discovery in La Jolla, CA, USA Please see http://www.molsoft.com/training.html for more information and a workshop registration form. Any questions? Please E mail andy]_[molsoft.com or call (858 625 2000 x108).