From owner-chemistry@ccl.net Sat Oct 4 10:04:00 2008 From: "Khaled El-Sayed El-Kelany elkelanystar2008::yahoo.com" To: CCL Subject: CCL: value rang of bond order Message-Id: <-37837-081004100221-16750-guSpzo9MIPyx28E3frj3Ow__server.ccl.net> X-Original-From: "Khaled El-Sayed El-Kelany" Date: Sat, 4 Oct 2008 10:02:17 -0400 Sent to CCL by: "Khaled El-Sayed El-Kelany" [elkelanystar2008 * yahoo.com] Dear collagues I would like to ask about the value or the rang of the value of the bond order for single bond, double bond and triple bond. Thanks Khaled El-Kelany From owner-chemistry@ccl.net Sat Oct 4 17:34:00 2008 From: "errol lewars elewars[-]trentu.ca" To: CCL Subject: CCL: value rang of bond order Message-Id: <-37838-081004122735-26744-uBezbeoJP7cTrO7bNVwywQ{=}server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Sat, 04 Oct 2008 12:27:25 -0400 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars^^trentu.ca] 2008 Oct 04 Re range of bond order: There is no exact answer to your question. It depends on which bond in which molecule and which method was used to calc the bond order. Bond orders are usually calculated by one of these methods: Mulliken (not all that popular nowadays), Lowdin, Natural, and Mayer. In an email to CCL (1995, March 30) Mayer says that for H2+ all methods except his give a BO of 0.25 rather than (the intuitively correct) 0.5. I would say that for single double and triple bonds, orders of 1, 2 and 3, plus/minus 0.2 are very reasonable. E. Lewars ==== Khaled El-Sayed El-Kelany elkelanystar2008::yahoo.com wrote: >Sent to CCL by: "Khaled El-Sayed El-Kelany" [elkelanystar2008 * yahoo.com] >Dear collagues >I would like to ask about the value or the rang of the value of the bond order for single bond, double bond and triple bond. >Thanks >Khaled El-Kelany> > > > From owner-chemistry@ccl.net Sat Oct 4 18:08:00 2008 From: "Gennady L Gutsev gennady.gutsev_+_famu.edu" To: CCL Subject: CCL:G: G03 on Barcelona's Message-Id: <-37839-081004163930-27721-XYVgB2RjeYZeuKEuwYdl4g**server.ccl.net> X-Original-From: "Gennady L Gutsev" Date: Sat, 4 Oct 2008 16:39:26 -0400 Sent to CCL by: "Gennady L Gutsev" [gennady.gutsev/a\famu.edu] Hi everybody, we have installed a cluster of 50 Barcelona's but Gaussian jobs are not running. If I submit, say, 10 jobs, 5 die in a few seconds, 2 in a few minutes, 3 in hours to several days. Have anybody experienced similar problems? I wonder what could be wrong: or processors themselves, either G03 is not well adapted to the Barcelona platform, either the problem with the system support? The company we purchased the cluster from is Western Scientific (CA). Can anybody say a good word about this company? Thank you all. Gennady From owner-chemistry@ccl.net Sat Oct 4 18:43:00 2008 From: "Radoslaw Kaminski rkaminski.rk]_[gmail.com" To: CCL Subject: CCL: value rang of bond order Message-Id: <-37840-081004175435-26379-TSV2hu6xlMayg7/XHIT1vQ.:.server.ccl.net> X-Original-From: Radoslaw Kaminski Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 04 Oct 2008 23:54:18 +0200 MIME-Version: 1.0 Sent to CCL by: Radoslaw Kaminski [rkaminski.rk[-]gmail.com] Dear Khaled El-Kelany, You can also simply try and calculate bond orders in, for example, ADF program in which is applied the calculation of bond orders according to several methods like: 1) Mayers 2) Gophinatan-Jug 3) Nalewajski-Mrozek in all three versions The Nalewajski-Mrozek based on partitioning of tr(Delta_P^2] is complementary to the Mayers one. All the best Radek Kaminski errol lewars elewars[-]trentu.ca pisze: > > Sent to CCL by: errol lewars [elewars^^trentu.ca] > 2008 Oct 04 > Re range of bond order: > > There is no exact answer to your question. It depends on which bond in > which molecule and which method was used to calc the bond order. Bond > orders are usually calculated by one of these methods: Mulliken (not all > that popular nowadays), Lowdin, Natural, and Mayer. In an email to CCL > (1995, March 30) Mayer says that for H2+ all methods except his give a > BO of 0.25 rather than (the intuitively correct) 0.5. > > I would say that for single double and triple bonds, orders of 1, 2 and > 3, plus/minus 0.2 are very reasonable. > > E. Lewars > ==== > > > Khaled El-Sayed El-Kelany elkelanystar2008::yahoo.com wrote: > >> Sent to CCL by: "Khaled El-Sayed El-Kelany" [elkelanystar2008 * >> yahoo.com] >> Dear collagues >> I would like to ask about the value or the rang of the value of the >> bond order for single bond, double bond and triple bond. >> Thanks >> Khaled El-Kelanyhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > >