From owner-chemistry@ccl.net Sat Jan 30 11:07:01 2010 From: "Mark Onyango mark.onyango]^[tg.fh-giessen.de" To: CCL Subject: CCL:G: CASMP2 Problem with final energy Message-Id: <-41139-100130110451-14500-N+D3Vc9BH2xA/z3LI94uTA^_^server.ccl.net> X-Original-From: "Mark Onyango" Date: Sat, 30 Jan 2010 11:04:47 -0500 Sent to CCL by: "Mark Onyango" [mark.onyango ~ tg.fh-giessen.de] EDIT: I should add that I've been using Gaussian 09. Could somebody please verify this? Maybe it is a bug or is this normal? Hi, I have been wondering about some of my results lately. When performing a CASSCF Singlepoint calculation without MP2 correction and the second with MP2 correction to validate the dynamic correction obtained I find that the final energy from the job without MP2-correction does not match the final iteration energy from the job with MP2 correction before the MP2 correction takes place. Am I interpreting this wrong, as they should be the same in my opinion as the MP2 correction in the second job has not then taken place? Could somebody please shed some light on this? Thanks in advance Mark Onyango From owner-chemistry@ccl.net Sat Jan 30 12:05:01 2010 From: "Michael Kulis Michael.J.Kulis++grc.nasa.gov" To: CCL Subject: CCL:G: Running Gaussian on Unix Message-Id: <-41140-100130112503-23018-hdN1LSKqVTWH+277rHtkfQ(~)server.ccl.net> X-Original-From: "Michael Kulis" Date: Sat, 30 Jan 2010 11:24:59 -0500 Sent to CCL by: "Michael Kulis" [Michael.J.Kulis[]grc.nasa.gov] Does anyone have a working Unix (bash shell) script in order to upload job files to Gaussian 03. I'm trying to use the Ohio Supercomputer Center to run some jobs. I wrote a simple script based on suggestion from the center's support staff but it didn't work. The simple script first loads a module called g03, but the computer doesn't recognize the "Module load" command when I run the script. I apparently, have some kind of path problem. I have nearly zero experience using Unix. From owner-chemistry@ccl.net Sat Jan 30 15:42:00 2010 From: "John Merle jkmerle:_:yahoo.com" To: CCL Subject: CCL:G: Running Gaussian on Unix Message-Id: <-41142-100130151641-26552-1Jy9AKAxtkH7ND+FZNkLqQ+/-server.ccl.net> X-Original-From: John Merle Content-Type: text/plain; charset=us-ascii Date: Sat, 30 Jan 2010 11:16:29 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: John Merle [jkmerle:+:yahoo.com] Michael, You should be in a csh when your run the "module load g03" command. John Merle ----- Original Message ---- > From: Michael Kulis Michael.J.Kulis++grc.nasa.gov To: "Merle, John K " Sent: Sat, January 30, 2010 11:24:59 AM Subject: CCL:G: Running Gaussian on Unix Sent to CCL by: "Michael Kulis" [Michael.J.Kulis[]grc.nasa.gov] Does anyone have a working Unix (bash shell) script in order to upload job files to Gaussian 03. I'm trying to use the Ohio Supercomputer Center to run some jobs. I wrote a simple script based on suggestion from the center's support staff but it didn't work. The simple script first loads a module called g03, but the computer doesn't recognize the "Module load" command when I run the script. I apparently, have some kind of path problem. I have nearly zero experience using Unix.http://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 Sat Jan 30 16:17:01 2010 From: "Sandra Mara Venske sandravenske]![gmail.com" To: CCL Subject: CCL: Tinker files Message-Id: <-41143-100130132329-16099-eFNcstYRmfpuOYgahVEmUA||server.ccl.net> X-Original-From: "Sandra Mara Venske" Date: Sat, 30 Jan 2010 13:23:23 -0500 Sent to CCL by: "Sandra Mara Venske" [sandravenske##gmail.com] Hi, I'm trying to use Tinker tools in my application. I'm calling Tinker Fortran routines from my C code. During the compiling process ocurred an error: it is missing the apbsempole.f (and others apbs*.f). There's no file apbs*.f in the Tinker distribution directory. Where can I find this files? Thanks, Sandra - sandravenske:-:gmail.com From owner-chemistry@ccl.net Sat Jan 30 16:52:01 2010 From: "Igor Filippov Contr igorf#%#helix.nih.gov" To: CCL Subject: CCL:G: Running Gaussian on Unix Message-Id: <-41144-100130140142-19046-i7ceaU76D5Fs4eZDtlP91Q---server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Sat, 30 Jan 2010 13:01:40 -0500 Mime-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf],[helix.nih.gov] Michael, Such a script would depend greatly on the batch system used at the OSC - I presume you're planning to use one of the clusters there? Could you show the script you wrote, I've run Gaussian on Linux/Unix hundreds of times and yet I've never heard anything about "module load" in bash (in that I agree with the computer as I don't recognize the command either). Regards, Igor On Sat, 2010-01-30 at 11:24 -0500, Michael Kulis Michael.J.Kulis ++grc.nasa.gov wrote: > Sent to CCL by: "Michael Kulis" [Michael.J.Kulis[]grc.nasa.gov] > Does anyone have a working Unix (bash shell) script in order to upload job files to Gaussian 03. I'm trying to use the Ohio Supercomputer Center to > run some jobs. I wrote a simple script based on suggestion from the > center's support staff but it didn't work. The simple script first loads a > module called g03, but the computer doesn't recognize the "Module load" > command when I run the script. I apparently, have some kind of path problem. > I have nearly zero experience using Unix.> > -- Igor Filippov [Contr]