From owner-chemistry@ccl.net Mon Jun 18 01:02:01 2007 From: "Donald Mkhonto mkhonto**wisc.edu" To: CCL Subject: CCL: DLPOLY error messages - HELP Message-Id: <-34508-070617235406-19660-gMbwaR/kkwxAvQSw39PSgw!^!server.ccl.net> X-Original-From: "Donald Mkhonto" Date: Sun, 17 Jun 2007 23:54:01 -0400 Sent to CCL by: "Donald Mkhonto" [mkhonto{=}wisc.edu] I am experiencing errors when running DLPOLY for oxide surface with organic molecules and/ water. First the oxide+water calculation do not run but give me this error message immediately when I submit the job: "At line 998 of file setup_program.f (Unit 10 "CONFIG") Traceback: not available, compile with -ftrace=frame or -ftrace=full Fortran runtime error: End of file" I am using CVFF or DREDING force fields for the organic molecules. I can run oxide alone, organic alone and seperately organic+water. However, when I try to run oxide + water, or calcite + organic molecule, the water or organic molecule flies apart. Any one with and idea of how I tackle this? A tip on setting up a calculation at least for oxide + water. Thanking you in advance. Donald mkhonto=-=wisc.edu From owner-chemistry@ccl.net Mon Jun 18 05:54:01 2007 From: "Peter Bladon cbas25!=!strath.ac.uk" To: CCL Subject: CCL: Interprobe Web Site Message-Id: <-34509-070618055002-12643-bjpgpE3MdbL6PXskCNTTew|a|server.ccl.net> X-Original-From: "Peter Bladon" Date: Mon, 18 Jun 2007 05:49:58 -0400 Sent to CCL by: "Peter Bladon" [cbas25{:}strath.ac.uk] This is just to announce that a revised version of the web site of Interprobe Chemical Services is now running at: www.interprobe.co.uk/interprobe.html There are announcements of progarms that are free to academics and a database of 4.3 million (lead-like) structures that is essentially free to all (a nominal fee of 15 UK pounds to cover the cost of DVD's). You could download the database from the ftp site, but Brtish Telecom's ADSL is very assymetric!, and not recommended Cheers Peter Bladon cbas25:strath.ac.uk From owner-chemistry@ccl.net Mon Jun 18 11:50:01 2007 From: "Jhashanath Adhikari jadhikari]|[clarku.edu" To: CCL Subject: CCL: Question about CAESAR 2.0 for solids software error Message-Id: <-34510-070618113737-32321-srHnOKG6H0Ny4oemO79SvQ,,server.ccl.net> X-Original-From: "Jhashanath Adhikari" Date: Mon, 18 Jun 2007 11:37:34 -0400 Sent to CCL by: "Jhashanath Adhikari" [jadhikari-,-clarku.edu] Hi, I just started using the Extended Huckel Tight Binding calculations as implemented in CAESAR 2.0 software. The first run was fine and successful but the second run with higher number of k points never could be started as it cannot open the .bi input file. I am using windows XP professional edition with 2.80 GHz processor and 1 GB memory. My question- Why is it not accepting the new input file while it did for the first calculation? I would be grateful if you have a solution or suggestions for this. I could not find an answer elsewhere. Thanking you. J Adhikari From owner-chemistry@ccl.net Mon Jun 18 21:34:00 2007 From: "Sena Jr, D. M. dnz],[fisica.ufc.br" To: CCL Subject: CCL: Yet a Basis Set Question Message-Id: <-34511-070618213140-971-SjXKadwOWugm3TVqtdhirQ^^server.ccl.net> X-Original-From: "Sena Jr, D. M." Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 18 Jun 2007 22:31:07 -0300 MIME-Version: 1.0 Sent to CCL by: "Sena Jr, D. M." [dnz .. fisica.ufc.br] Dear CCL members, I would like to thank Ryan for his suggestion on how to format a basis set to a particular software. Although the format I have isnīt any of the available at EMSL, I think I could manage to process it by comparing to SuperMolecule. After running some tests I intend to add it to EMSL. Regards, Diniz ---------- Forwarded message ---------- I would suggest visiting the PNNL EMSL Basis Set Exchange website: http://gnode2.pnl.gov/bse/portal Step 1: Pick your favorite basis set from the list. Use 6-31G(d) as an easy example. Step 2: Pick any atom. Use oxygen as an example. With oxygen highlighted in green, move to the next step. Step 3: Pick your format. Let's start with your destination format: GAMESS-US. Step 4: Hit the Get Basis Set button, which should pop up a new window with the 6-31G(d) basis set for oxygen. (Note: make sure your pop-up blocker is turned off). Copy and paste this into your favorite editor. Step 5: Pick the format of the basis set that you have ... I don't know which program your example came from ... Step 6: Hit the Get Basis Set button again. Now you should see the 6-31G(d) basis set formatted in the other format. Step 7: Number matching. These are the same basis sets in a different format. Just match up how they change. You don't even necessarily need to know which values are exponents and which are contraction coefficients, just develop a 1-to-1 mapping between the two sets of numbers. Step 8: Apply that 1-to-1 mapping to your basis set of interest. Good luck. Ryan PS - If you were really ambitious, you could add the Z2Pol and Z3Pol basis set to the Basis Set Exchange. Once uploaded, the entire community would have access to these basis sets for any of the supported programs.