From owner-chemistry@ccl.net Mon Dec 24 01:14:00 2007 From: "Jan Labanowski janl#speakeasy.net" To: CCL Subject: CCL: All the best in 2008 to CCL members from the moderator Message-Id: <-35921-071224010504-22611-JH3ViYX49Az0eg99s7Pkgw]*[server.ccl.net> X-Original-From: "Jan Labanowski" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 24 Dec 2007 06:04:42 +0000 MIME-Version: 1.0 Sent to CCL by: "Jan Labanowski" [janl*speakeasy.net] Dear CCL, I am quite late with the wishes this year, but I am quite busy lately. Busy is good, though... I wish you all to be busy and productive next year. This time traditionally asks for retrospection. Sadly, I have an additional reason to do this. My former boss, the retired Director of Ohio Supercomputer Center passed away in late October and it is hard to accept it. He died but never got old and he was always ready to give me a frank (and short) answer to my "What should I do now?". Unfortunately, I did not always listen. Some of you may know Charlie Bender as a computational chemist. At some point he was very active and significant in our field. But many of us remember him as an advocate of scientific computing. He had a personality that made things moving, and at some point the OSC had the most powerful computer at the "civilian" site. While the era of supercomputing is no longer so romantic (nowadays, you just stack up more boxes...), I cherish the moments when I worked with Charlie and was a part of this adventure. He was a visionary, ignitor, and a catalyst. And there would be no Computational Chemistry List without him. He saw the potential of Internet much earlier than many knew what the word meant. He encouraged collaboration and understood that the real progress can only occur if people involved believe in what they are doing and are empowered to make decisions. And the simple proof of this is that the domain ccl.net is registered to Jan Labanowski. Most bosses would not allow this. Please remember Charlie. He did a lot of good. I created a small memorial page at: http://server.ccl.net/chemistry/bender/ Please contribute your memories, stories, and photos of Charlie. Charlie introduced a great custom to OSC to involve a lot of young people, not only students, but even high-school kids. As some of you remember, before I moved CCL to my basement, it was maintained mainly by students. And Charlie always found a creative way to pay them something, so they worked at OSC rather than waiting tables or flipping hamburgers. The CASC created a Scholarship Fund in Charlie's name. It will be used to support student participation in supercomputing conferences. Please contribute and help the great idea of inspiring young people and exciting them about serious computing to be alive. There are scores of potential von Neumanns out there, but they use computers to watch porn on the Internet or play debilitating games. And Charlie was great at "putting a spell" on young people. On his free time, he was speaking to kids in high-schools in Ohio, even the rural ones, and got them magnetized, so they were coming to the OSC' Summer Institute. And then we often saw them later as students at OSU, and some are now quite accomplished in computing. While I cannot force you to contribute (Charlie would make you do it, but he ain't around any more), maybe Nina Simone can do it: http://www.youtube.com/watch?v=ORSzfw8FE-o All the best in 2008 for all of you. Have a good one!!! Jan Your CCL gate keeper that tries to keep the gate open... jkl:-:ccl.net From owner-chemistry@ccl.net Mon Dec 24 03:10:01 2007 From: "nand kishor gour gour_nand-x-rediffmail.com" To: CCL Subject: CCL: pKa calculation problem using computational methods Message-Id: <-35922-071222030310-19011-Y+dZXlzaw/ecsJLLHJWbQQ|-|server.ccl.net> X-Original-From: "nand kishor gour" Date: Sat, 22 Dec 2007 03:03:07 -0500 Sent to CCL by: "nand kishor gour" [gour_nand . rediffmail.com] I am caculating pKa calculation using computaional methods but i have some problem to learn this model for any molecule/molecular ion S1 CPCM/HF/6-31G(d)//HF/6-31G(d) using CBS QB3. HOw we run job for this link From owner-chemistry@ccl.net Mon Dec 24 10:38:01 2007 From: "errol lewars elewars\a/trentu.ca" To: CCL Subject: CCL: pka calculation Message-Id: <-35923-071223114516-22205-qMwJjDW0/od1fuyGeQ68LA%%server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 23 Dec 2007 11:45:17 -0500 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars(~)trentu.ca] It may help to read: 1 M D Liptak et al, 2002, 124, 6421 2 M D Liptak et al, JACS, 2001, 123, 7314 3 Y Fu et al, JACS, 2004, 126, 814 4 M Namazian et al, Theochem, 2002, 620, 257 5 de Silva et al, J Phys Chem A, 2006, 110, 1031 E. Lewars === priyanka srivastava priya_chem08^yahoo.co.in wrote: >Sent to CCL by: "priyanka srivastava" [priya_chem08{=}yahoo.co.in] >in the pka calulation in solvation method i found a out put result >and calulate heat of formation i do not understand which enery take and calculate.> > > > From owner-chemistry@ccl.net Mon Dec 24 23:39:00 2007 From: "Meiyan WANG mywang!A!ciac.jl.cn" To: CCL Subject: CCL:G: What program can calculate the electrical properties of polymers? Message-Id: <-35924-071223190709-8898-oMP3CNg20wGoQEXyXveq/Q---server.ccl.net> X-Original-From: "Meiyan WANG" Date: Sun, 23 Dec 2007 19:06:54 -0500 Sent to CCL by: "Meiyan WANG" [mywang===ciac.jl.cn] Dear CCLers, Could you please advice me what program can calculate the electrical properties of polymers? The electrical properties of polymers refer to the behavior and the various physical phenomena of polymers under the externally applied electric voltage or electric field, such as polarizations, dielectric constants, dielectric losses, dielectric breakdowns, dielectric strengths, electrostatic phenomena, conductivities. We have been doing experiments, and at present we are trying to do some calculations. Could you please tell me what program can calculate one or some of these polymers electrical properties? Whether the Gaussian 03 program can calculate the polymers electrical properties or not? Best regards, Meiyan WANG