From owner-chemistry@ccl.net Thu May 15 07:58:00 2014 From: "bonoit bonoit ablux13(_)gmail.com" To: CCL Subject: CCL: Critical energy-RRKM Message-Id: <-50087-140514092208-20008-Sn+hYpE3sXTOKeEMHncZvg::server.ccl.net> X-Original-From: "bonoit bonoit" Date: Wed, 14 May 2014 09:22:06 -0400 Sent to CCL by: "bonoit bonoit" [ablux13%x%gmail.com] Dear CCLers, I'm working on RRKM, and when claculating E0(the critical energy) we have Ecl.My question is: Is this Ecl just Ea (activation energy)? My second question is about ratios, how are they calculated within this theory (RRKM)? Thank you in advance Any help is well welcomed Sincerely, Bnoit From owner-chemistry@ccl.net Thu May 15 08:34:00 2014 From: "bonoit bonoit ablux13]=[gmail.com" To: CCL Subject: CCL: Critical energy-RRKM Message-Id: <-50088-140515031824-1023-kBcj5DeJaf8KcqDlvBZjuQ- -server.ccl.net> X-Original-From: "bonoit bonoit" Date: Thu, 15 May 2014 03:18:23 -0400 Sent to CCL by: "bonoit bonoit" [ablux13{:}gmail.com] Dear CCLers, I'm using RRKM to calculate critical energy E0 and ratios. My questions are: 1/-What is the Ecl in the expression of critical energy? is it just Ea the activation energy? 2/-How to calculate the ratios using this theory? Thank you in advance Any help is well welcomed Bonoit From owner-chemistry@ccl.net Thu May 15 09:08:00 2014 From: "Simmie, John john.simmie=nuigalway.ie" To: CCL Subject: CCL: Critical energy-RRKM Message-Id: <-50089-140515085447-22379-gcBULQW4u9dGY6wybvSv0A**server.ccl.net> X-Original-From: "Simmie, John" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 15 May 2014 12:54:40 +0000 MIME-Version: 1.0 Sent to CCL by: "Simmie, John" [john.simmie],[nuigalway.ie] No, the "activation energy" is obtained from the slope of a plot of ln k vs 1/T or d(ln k)/d(1/T) So you compute E(0) or the zero-point corrected electronic energy, use TST or other theory to calculate rate constants k from which the activation energy emerges J. Simmie//Chemistry//NUI galway -----Original Message----- > From: owner-chemistry+john.simmie==nuigalway.ie a ccl.net [mailto:owner-chemistry+john.simmie==nuigalway.ie a ccl.net] On Behalf Of bonoit bonoit ablux13(_)gmail.com Sent: 14 May 2014 14:22 To: Simmie, John Subject: CCL: Critical energy-RRKM Sent to CCL by: "bonoit bonoit" [ablux13%x%gmail.com] Dear CCLers, I'm working on RRKM, and when claculating E0(the critical energy) we have Ecl.My question is: Is this Ecl just Ea (activation energy)? My second question is about ratios, how are they calculated within this theory (RRKM)? Thank you in advance Any help is well welcomed Sincerely, Bnoithttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Thu May 15 18:09:00 2014 From: "may abdelghani may01dz a yahoo.fr" To: CCL Subject: CCL: Re : CCL: Asking for cooperation in quantum calculations Message-Id: <-50090-140515160834-20819-uEYk47gkxDFfRNRFQiuIJQ(0)server.ccl.net> X-Original-From: may abdelghani Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Thu, 15 May 2014 21:08:27 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz{:}yahoo.fr] Hello, You not need to cooperate with any one, become a member of this site: https://www.crunchyard.com/, and your problem is solved. « Crunchyard.com is a web based service that provides simulation resources for engineering software, such as GAMESS (US), NWCHEM, GROMACS and CP2K”, Simply reformulate you input file to work with GAMESS (US), NWCHEM, GROMACS or CP2K, and you get your results… "For running multiple simulations cost effectively, the following flat rate structure is provided: Standard rate Dollars": 8 cores 12 cores 16 cores 1 day $9 $13 $17 1 week $61 $91 $121 1 month $260 $390 $520 3 months $780 $1170 $1 560 6 months $1560 $2 340 $3 120 -------------------------------------------- En date de : Mer 14.5.14, Arvydas Tamulis tamulis9(!)gmail.com a écrit : Objet: CCL: Asking for cooperation in quantum calculations À: "Abdelghani, May " Date: Mercredi 14 mai 2014, 5h33 Dear Colleagues, Would you please to cooperate with me in quantum chemical calculations of supramolecule containing of 717 atoms (C, N, O, H). 1) Needs to optimize geometry by using, for example, DFT method B97d and the 6-31G(d) basis set in the G09RevB.01 program package. 2) Later needs to calculate absorption spectrum and HOMO-m/LUMO+n (where m and n=20), for example, by Turbomole program package TD-DFT PBE0 method with the def-TZVP basis set. 3) Finally, needs to calculate electron charge density transfer in 30 excited states using Turbomole package. I will prepare all input files for potential colleagues who wish to collaborate. I will analyze the calculation results and write the joint article similar to our already published: Tamulis A, Grigalavicius M, Baltrusaitis J (2013) Phenomenon of quantum entanglement in a system composed of two minimal protocells. Orig Life Evol Biosph 43:49-66. With best regards, Arvydas Tamulis http://www.itpa.lt/~tamulis/