From owner-chemistry@ccl.net Thu Sep 21 00:53:00 2006 From: "Agalya G agalya81:-:gmail.com" To: CCL Subject: CCL:G: HOMO-LUMO gap for cation radical Message-Id: <-32587-060921005203-30712-z8IrXOTAUBlwVEMiamJnNQ,,server.ccl.net> X-Original-From: "Agalya G" Date: Thu, 21 Sep 2006 00:52:02 -0400 Sent to CCL by: "Agalya G" [agalya81-.-gmail.com] Dear CCL users, I have a querry regarding HOMO-LUMO gap for cation radical and anion radical systems. I have performed calculations for neutral, cation radical and dication systems. 1) For neutral system, I used ( Charge=0 and spin multiplicity=1) 2) For anion radical system, I used ( Charge=+1 and spin multiplicity=2) 3) For dication, I used (charge=+2 and spin multiplicity=0) For neutal and dication systems, in gaussian03 program, it gives Occupied and Virtual orbital energies with alpha spin. For cation radican system, it gives occupied and unoccupied orbital energies for both alpha and beta spins. My querry is, how to compare HOMO-LUMO energy gaps between these systems. How to get HOMO-LUMO gap for cation radical system, in case i want to compare this value with HOMO-LUMO energy gap with neutral and dication systems. Kindly give me some suggestions. With Regards, Agalya From owner-chemistry@ccl.net Thu Sep 21 08:54:00 2006 From: "Madhurima Jana rima#%#chem.iitkgp.ernet.in" To: CCL Subject: CCL: Force Field Parameter Of Coumarin153 Message-Id: <-32588-060921041145-314-fgmcqWsJBX3C35vqwQRwUA]~[server.ccl.net> X-Original-From: Madhurima Jana Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Thu, 21 Sep 2006 12:15:55 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: Madhurima Jana [rima^^chem.iitkgp.ernet.in] Hi all, Could any one please inform me how I get the force field of coumarin153 which is actually free for academic purpose. Thanks in advance, Madhurima -- =========================================================================== | Madhurima Jana | | C/O Dr. S. Bandyopadhyay | | IIT Kgp | Email: rima%%chem.iitkgp.ernet.in | | Phone no: 03222283344 | =========================================================================== From owner-chemistry@ccl.net Thu Sep 21 17:11:00 2006 From: "Jimmy Stewart MrMOPAC!^!OpenMOPAC.net" To: CCL Subject: CCL: New version of MOPAC with PM6 Message-Id: <-32589-060921163151-19007-Ea4Sq7G4rMZEo+GmGI/yVA.:.server.ccl.net> X-Original-From: "Jimmy Stewart" Date: Thu, 21 Sep 2006 16:31:51 -0400 Sent to CCL by: "Jimmy Stewart" [MrMOPAC ~ OpenMOPAC.net] A version of MOPAC containing the new semiempirical method PM6 can be downloaded from HTTP://OpenMOPAC.net. This method has parameters for 70 elements. MOPAC 7.2 is a wholly new program; a translation into FORTRAN 90 of the 1991 public-domain FORTRAN-70 program MOPAC 7.0, enhanced by the addition of the new NDDO method PM6, and incorporating several donated functions. Because it's new, it's still very buggy, and has limited functionality. Currently, it is primarily a vehicle for PM6. Fixing bugs is easy, but detecting them is very slow. So, in an attempt to speed up the development of the new program, a fully functional, but time-limited, version is made available for download, in the hope that users who find faults or want to express opinions will provide feedback. ( ++ ++ ) .-----------------oOOo----(_)----oOOo--------------------------------------. | James J. P. Stewart | | | Stewart Computational Chemistry LLC | E-mail: MrMOPAC++OpenMOPAC.net | | 15210 Paddington Circle | 39/03/15 N, 104/49/29 W | | Colorado Springs CO 80921-2512 | http://OpenMOPAC.net/ | | USA .ooo0 | Phone: USA +(719) 488-9416 | | ( ) Oooo. | | .------------------------\ (----( )--------------------------------------. \_) ) / (_/ From owner-chemistry@ccl.net Thu Sep 21 18:05:01 2006 From: "Ben Shepler bcshepl]-[emory.edu" To: CCL Subject: CCL: Contour Plot Program for Intel Macs Message-Id: <-32590-060921173426-8321-zwxlylMK3b9sGGL1b1pDJA(~)server.ccl.net> X-Original-From: "Ben Shepler" Date: Thu, 21 Sep 2006 17:34:26 -0400 Sent to CCL by: "Ben Shepler" [bcshepl#emory.edu] I am looking for a program to make contour plots that is compatible with Mac OSX. In the past we have used Transform, but it is a classic application and classic is not supported by the new Intel machines. I've experimented with gnuplot, but the options for customizing the colors seem pretty limited, as is the ability to label contours. Perhaps there are some more advanced gnuplot options that I am not aware of? I've also downloaded a trial version of the commercial program Igor Pro, and it seems to do okay. Any Igor users have any opinions. It is quite expensive at ~400 for an academic license. Anyone aware of any other options? Thank you in advance. From owner-chemistry@ccl.net Thu Sep 21 19:40:00 2006 From: "Bernd Schubert bernd-schubert:_:web.de" To: CCL Subject: CCL: Contour Plot Program for Intel Macs Message-Id: <-32591-060921193243-8703-tDtoY66VnUOFbklu+PJdng..server.ccl.net> X-Original-From: Bernd Schubert Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-15" Date: Fri, 22 Sep 2006 00:40:24 +0200 MIME-Version: 1.0 Sent to CCL by: Bernd Schubert [bernd-schubert^web.de] Hello Ben, On Friday 22 September 2006 00:07, Ben Shepler bcshepl]-[emory.edu wrote: > Sent to CCL by: "Ben Shepler" [bcshepl#emory.edu] > I am looking for a program to make contour plots that is compatible with > Mac OSX. In the past we have used Transform, but it is a classic > application and classic is not supported by the new Intel machines. I need to do many many contour plots for my work and I'm using dislin (www.dislin.de). I'm not entirely happy to rely on a closed source program, but they relly provide what I need. Hope it helps, Bernd PS: I have a perl script that does contour plots, only over the time it got a bit ugly and I want/need to rewrite it in python. -- Bernd Schubert PCI / Theoretische Chemie Universität Heidelberg INF 229 69120 Heidelberg e-mail: bernd.schubert###pci.uni-heidelberg.de From owner-chemistry@ccl.net Thu Sep 21 20:58:00 2006 From: "Bingxing Wang wangbx===dicp.ac.cn" To: CCL Subject: CCL: how much is the correction factor for B3LYP,BHandHLYP,MP2/6-311++g(d,p)? Message-Id: <-32592-060921112705-15174-gBGlCMWr09d4LIZANAz9uQ/./server.ccl.net> X-Original-From: "Bingxing Wang" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Thu, 21 Sep 2006 22:41:24 +0800 Mime-Version: 1.0 Sent to CCL by: "Bingxing Wang" [wangbx|*|dicp.ac.cn] Dear friends: I use B3LYP,BHandHLYP,MP2/6-311++g(d,p) methods to calculate some systems. While, when I want to correct the zero point energy, I cann't find the correction factors. Can you give me a hand? And I still need the citation. Thank you very much! With best regards, Sincerely yours, Bingxing Wang 2006-09-21 email: wangbx ~ dicp.ac.cn From owner-chemistry@ccl.net Thu Sep 21 21:33:00 2006 From: "Parveen Sachdeva pksiit]![gmail.com" To: CCL Subject: CCL: Silica (alpha quartz) configuration Message-Id: <-32593-060921190139-5739-gPdxW3MWJDw6WRh6ww7CWw%a%server.ccl.net> X-Original-From: "Parveen Sachdeva" Date: Thu, 21 Sep 2006 19:01:39 -0400 Sent to CCL by: "Parveen Sachdeva" [pksiit+*+gmail.com] Hi Everybody, I want to generate various configurations of SiO2 (alpha quartz) for molecular dynamics study. I was trying to find some literature online but did not manage much. If anyone can help me suggest some method of generating lattice structures or some software that does that it would be great help. I want to generates coordinates of SiO2 as nx,ny,nz number of unit cells in each direction. I hope I'm able to explain what I am trying to do here. thanks for the help in advance. Parveen From owner-chemistry@ccl.net Thu Sep 21 22:08:01 2006 From: "M. L. Dodson mldodson a houston.rr.com" To: CCL Subject: CCL: Contour Plot Program for Intel Macs Message-Id: <-32594-060921202524-26595-klLzgQ8t/R86nwJL4UpC3w^server.ccl.net> X-Original-From: "M. L. Dodson" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 21 Sep 2006 18:39:25 -0500 MIME-Version: 1.0 Sent to CCL by: "M. L. Dodson" [mldodson\a/houston.rr.com] On Thursday 21 September 2006 17:44, Ben Shepler bcshepl]-[emory.edu wrote: > Sent to CCL by: "Ben Shepler" [bcshepl#emory.edu] > I am looking for a program to make contour plots that is compatible with > Mac OSX. In the past we have used Transform, but it is a classic > application and classic is not supported by the new Intel machines. > > I've experimented with gnuplot, but the options for customizing the > colors seem pretty limited, as is the ability to label contours. Perhaps > there are some more advanced gnuplot options that I am not aware of? > > I've also downloaded a trial version of the commercial program Igor Pro, > and it seems to do okay. Any Igor users have any opinions. It is quite > expensive at ~400 for an academic license. > > Anyone aware of any other options? > > Thank you in advance. > gri http://gri.sourceforge.net/ Should run on any Unix (OSX). -- M. L. Dodson Email: mldodson-at-houston-dot-rr-dot-com Phone: eight_three_two-56_three-386_one