From owner-chemistry@ccl.net Thu Jan 16 05:28:00 2014 From: "Eli Lam elizabeth.shlam],[gmail.com" To: CCL Subject: CCL:G: Programs to calculate forward and backward rates or reaction Message-Id: <-49556-140116052703-17401-jsbe+4iVfhSRyLv9GQKmvw[*]server.ccl.net> X-Original-From: "Eli Lam" Date: Thu, 16 Jan 2014 05:27:02 -0500 Sent to CCL by: "Eli Lam" [elizabeth.shlam*o*gmail.com] Hi CCLers, I would like to ask if there're any programs for calculating the forward and backward rates of a reaction provided that the transition state is obtained with gaussian09? Thank you very much! Best regards, Eli From owner-chemistry@ccl.net Thu Jan 16 06:57:01 2014 From: "John Simmie john.simmie(a)nuigalway.ie" To: CCL Subject: CCL:G: Forward/backwards rates Message-Id: <-49557-140116065605-17877-tUGsUc0aUSw9eHcYF7bTbA%%server.ccl.net> X-Original-From: "John Simmie" Date: Thu, 16 Jan 2014 06:56:04 -0500 Sent to CCL by: "John Simmie" [john.simmie : nuigalway.ie] >I would like to ask if there're any programs for calculating the forward and >backward rates of a reaction provided that the transition state is obtained >with gaussian09? Irrespective whether you use G-09 or not, you can compute forward rate constants and reverse and/or equilibrium constants from geoms/freqs of TS and reactants via an application like Multiwell (John R. Barker, Univ Michigan) using transition state theory. John Simmie//NUIG//Ireland From owner-chemistry@ccl.net Thu Jan 16 08:26:00 2014 From: "Robin Shannon R.Shannon]-[leeds.ac.uk" To: CCL Subject: CCL:G: Forward/backwards rates Message-Id: <-49558-140116082459-8638-VuoLzDvpiTG3C5WXY7inMQ:-:server.ccl.net> X-Original-From: Robin Shannon Content-Language: en-GB Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 16 Jan 2014 13:24:49 +0000 MIME-Version: 1.0 Sent to CCL by: Robin Shannon [R.Shannon__leeds.ac.uk] There are many programs out there for calculating rate coefficients. The open source software MESMER http://sourceforge.net/projects/mesmer/ will solve the chemical master equation and can easily calculate the transition state theory rate coefficient. Though if you simply want to calculate a canonical rate rate coefficient for a single step, (ignoring intermediates) then you could probably apply the standard transition state theory formula in something like excel in less time than it would take you to learn a new program. ________________________________________ > From: owner-chemistry+chmrsh==leeds.ac.uk*ccl.net [owner-chemistry+chmrsh==leeds.ac.uk*ccl.net] On Behalf Of John Simmie john.simmie(a)nuigalway.ie [owner-chemistry*ccl.net] Sent: 16 January 2014 11:56 To: Shannon, Robin J Subject: CCL:G: Forward/backwards rates Sent to CCL by: "John Simmie" [john.simmie : nuigalway.ie] >I would like to ask if there're any programs for calculating the forward and >backward rates of a reaction provided that the transition state is obtained >with gaussian09? Irrespective whether you use G-09 or not, you can compute forward rate constants and reverse and/or equilibrium constants from geoms/freqs of TS and reactants via an application like Multiwell (John R. Barker, Univ Michigan) using transition state theory. John Simmie//NUIG//Irelandhttp://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 Jan 16 09:01:00 2014 From: "Hong-Guang Duan Hong-Guang.Duan|,|mpsd.cfel.de" To: CCL Subject: CCL:G: Does anybody know the output of CI expansion of Gaussian log file? Message-Id: <-49559-140116085019-19963-mk446NukIaoZd0ygCfSBnA() server.ccl.net> X-Original-From: "Hong-Guang Duan" Date: Thu, 16 Jan 2014 08:50:18 -0500 Sent to CCL by: "Hong-Guang Duan" [Hong-Guang.Duan^-^mpsd.cfel.de] Does anybody knows what's the information of output of Gaussian about the CI expansion? There are some people mention that, for example, 5->7 0.5000 5->8 -0.01 is the transition of electron from the occupied molecular orbital(MO) 5 to unccopied MO 7 or MO 8. it's sounds like reasonable! However, What's the meaning of the revised transfer in log.file of Gaussian? 5<-7 -0.1 5<-8 0.001 I can't understand what's this means? Does anybody knows? Thank you! From owner-chemistry@ccl.net Thu Jan 16 20:48:01 2014 From: "Bradley Welch bwelch5!^!slu.edu" To: CCL Subject: CCL: DFT-D3 with LMOEDA Message-Id: <-49560-140116204632-17474-JGbuXZfLuxqnP2lT2Y96hQ_+_server.ccl.net> X-Original-From: "Bradley Welch" Date: Thu, 16 Jan 2014 20:46:31 -0500 Sent to CCL by: "Bradley Welch" [bwelch5]^[slu.edu] Dear all, Is there any point of using DFT-D3 with GAMESS's LMOEDA code? Or would that additional correction after the scf cycle potentially cause issues for the EDA portion of the calculation? Bradley Welch