From owner-chemistry@ccl.net Sat Dec 6 05:51:01 2008 From: "Radoslaw Kaminski rkaminski.rk(!)gmail.com" To: CCL Subject: CCL:G: "MP2" and "Density" keywords Message-Id: <-38256-081206055013-31627-zJXZZYML/P27CJnjavTKag()server.ccl.net> X-Original-From: "Radoslaw Kaminski" Date: Sat, 6 Dec 2008 05:50:10 -0500 Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk]-[gmail.com] Hi Everyone, I'm doing (or maybe trying to do...) some calculations for simple metal complexes using the Gaussian 03 (E01 version). I applied the MP2 method for this and quite a big (I think) base to do that. I want to analyse the electron density in the AIM2000 program so I have to put the appropriate keyword in the route section, like this (I have the optimized geometries): # MP2/AUG-cc-pVTZ Output=WFN And so, there are my questions: 1) Do I have to use the Density=Current keyword? I truly don't understand how it works. I have read something in the Internet about it and also previous CCL posts, but still I'm not sure. 2) In that cases do we have to use this Density=Current keyword? I know that, for sure, in the case of using the B3LYP method, but what else? Some details about my system? A few atoms like H, N, B, Al, Ga, complexes are uncharged and in a singlet state (the shell is closed). Thanks for help and all the best. Radek Kaminski From owner-chemistry@ccl.net Sat Dec 6 07:20:01 2008 From: "willsd[-]appstate.edu" To: CCL Subject: CCL:G: "MP2" and "Density" keywords Message-Id: <-38257-081206071750-30280-6XIs3LqWxGf1ZimdIfkx+w*server.ccl.net> X-Original-From: Content-Disposition: inline Content-Language: en Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Sat, 06 Dec 2008 12:16:28 GMT MIME-Version: 1.0 Sent to CCL by: [willsd[A]appstate.edu] Radek: Yes you do need to use density=current to have aim2000 analyze the MP2 electronic structure. Without this keyword the orbitals printed to the .wfn file will be SCF orbitals that do not reflect the correlation energy you are using MP2 to account for. You can tell if you have done this correcty: with SCF results the orbital occupations will (for your closed shell system) be either 2 or 0. The MP2 results will have occupations that will be fractional. I do not think you need density=current for B3LYP, but I am not 100% certain. For B3LYP the SCF results should be the solution of the KS equations, with a bit of HF solution as well. Steve Williams ----- Original Message ----- > From: "Radoslaw Kaminski rkaminski.rk(!)gmail.com" Date: Saturday, December 6, 2008 6:35 am Subject: CCL:G: "MP2" and "Density" keywords To: "Williams, Steve " > > Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk]-[gmail.com] > Hi Everyone, > > I'm doing (or maybe trying to do...) some calculations for simple > metal complexes using the Gaussian 03 (E01 version). I applied the > MP2 method for this and quite a big (I think) base to do that. I > want to analyse the electron density in the AIM2000 program so I > have to put the appropriate keyword in the route section, like this > (I have the optimized geometries): > > # MP2/AUG-cc-pVTZ Output=WFN > > And so, there are my questions: > > 1) Do I have to use the Density=Current keyword? I truly don't > understand how it works. I have read something in the Internet > about it and also previous CCL posts, but still I'm not sure. > > 2) In that cases do we have to use this Density=Current keyword? I > know that, for sure, in the case of using the B3LYP method, but > what else? > > Some details about my system? A few atoms like H, N, B, Al, Ga, > complexes are uncharged and in a singlet state (the shell is closed). > > Thanks for help and all the best. > > Radek Kaminski > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > changethe strange characters on the top line to the -*- sign. You can > also> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > > From owner-chemistry@ccl.net Sat Dec 6 23:39:01 2008 From: "sobereva sobjubao-$-yahoo.com.cn" To: CCL Subject: CCL: Windows command for selecting a processor Message-Id: <-38258-081206223958-13620-nZPh83krMJWY1PEv6XWyNQ!=!server.ccl.net> X-Original-From: sobereva Content-Type: text/plain; charset=us-ascii Date: Sun, 7 Dec 2008 10:39:43 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao###yahoo.com.cn] Hi, There is a way to set CPU affinity of program in Windows GUI. Launch your program first,open Windows Task Manager and select "Processes" page,click right mouse button on the process you want to change CPU affinity,then select "Set Affinity", you can choose which CPU core you want the program running on. I wish it helps you. --- On Fri, 11/14/08, Peter Bladon cbas25:_:strath.ac.uk wrote: > From: Peter Bladon cbas25:_:strath.ac.uk > Subject: CCL: Windows command for selecting a processor > To: "Lu, Tian " > Date: Friday, November 14, 2008, 2:00 AM > Sent to CCL by: "Peter Bladon" [cbas25 .. > strath.ac.uk] > My apologies if this request is outside the usual scope of > ccl postings, > but then ccl people have wide experience. > > I know that in Linux, there is a tool, that when entered on > the command line, > will select one or more processors on a multi-core system > thus: > > taskset -c 0,4-6 command [optional arguments] > > will cause the command to use processors 0,4,5,and 6. > > The question is is there a similar facility in Windows? > > Any help would be welcome > > Thanks > > Peter Bladon > Interprobe Chemical Services > Gallowhill HOuse > Larch Avenue > Lenzie, Kirkintilloch > Glasgow G66 4HX > Scotland. UK > > cbas25]_[strath.ac.uk > Phone +44-(0)-141-578-1109 > > > > -= This is automatically added to each message by the > mailing script =- > To recover the email address of the author of the message, > please change > the strange characters on the top line to the * sign. You > can also> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)