From info@schrodinger.com Thu Apr 16 14:25:01 1998 Received: from schrodinger.com for info@schrodinger.com by www.ccl.net (8.8.3/950822.1) id OAA10865; Thu, 16 Apr 1998 14:02:23 -0400 (EDT) Received: (from info@localhost) by schrodinger.com (8.8.5/8.8.5) id LAA22221; Thu, 16 Apr 1998 11:02:23 -0700 (PDT) Date: Thu, 16 Apr 1998 11:02:23 -0700 (PDT) From: Schrodinger info account Message-Id: <199804161802.LAA22221@schrodinger.com> To: CHEMISTRY@www.ccl.net Subject: Free Workshop on High Accuracy Quantum Chemistry Applications Schrodinger, Inc. is holding a free workshop in the Boston Area on May 15th, 1998. In this workshop you will learn about the most advanced quantum chemistry tools: * structure optimizations * molecular properties * solvation simulations * levels of theory You will also learn to apply the quantum chemistry tools in computational experiments: * conformational analyses * pKa predictions * reaction kinetics and thermodynamics The course will be taught by Schrodinger scientists Dr. Jasna Klicic and Dr. Sharmila Pai. You will also get a chance to work with the high-performance Jaguar package in a hands-on lab session. Workshop to be held at Silicon Graphics, 1 Cabot Road, Hudson, MA Morning Lecture Session 9 am to 12 pm Lunch (provided) 12 pm to 1 pm Afternoon Lab Session 1 pm to 5 pm To register, or for more information, send email to workshop@schrodinger.com or call Sharmila Pai at (508) 628-1975 Schrodinger, Inc. * Sales 800-207-7482 * Boston ACS booth #508 info@schrodinger.com * 121 SW Morrison, Suite 1212, Portland, OR 97204 http://www.schrodinger.com * Phone 503-299-1150 * Fax 503-299-4532 From dsf@world.std.com Fri Apr 17 19:25:13 1998 Received: from europe.std.com for dsf@world.std.com by www.ccl.net (8.8.3/950822.1) id SAA21381; Fri, 17 Apr 1998 18:31:04 -0400 (EDT) Received: from world.std.com by europe.std.com (8.7.6/BZS-8-1.0) id SAA05697; Fri, 17 Apr 1998 18:31:02 -0400 (EDT) Received: from world.std.com by world.std.com (TheWorld/Spike-2.0) id AA19472; Fri, 17 Apr 1998 18:30:59 -0400 Message-Id: <3.0.16.19980417182430.2f9f703c@world.std.com> X-Sender: dsf@world.std.com X-Mailer: Windows Eudora Pro Version 3.0 (16) Date: Fri, 17 Apr 1998 18:24:37 -0400 To: cclpost From: Dawn Friedman Subject: adding alkali metal PM3 parameters to GAMESS Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" I need to add PM3 parameters for Li (and for Na, etc., if any exist) to Linux GAMESS. First of all, are there PM3 parameters for Na -- anywhere? Or are there only "sparkles"? Second, has anyone here on CCL actually added semiempirical parameters to their copy of GAMESS? (The GAMESS-users list has been quiet on the subject.) Would anyone be willing to describe the procedure they used, step by step, from locating parameters through getting them into GAMESS to running GAMESS on these new atoms? For example, I assume that there is no way to add parameters in an input file, as I would read in a general ab initio basis set. If I must modify the mpcdat.src file, do the variables there correspond in an obvious way to a parameter list I could get from the literature, or must some of them be converted or calculated especially for GAMESS? Is GAMESS format in mpcdat.src identical to MOPAC parameter file format? Am I likely to have trouble recompiling with an altered mpcdat.src? What else do I need to modify to make sure GAMESS will recognise the existence of new parameters for the atoms in the input file? Thanks; summary will be posted. Dawn Friedman dsf@world.std.com From elewars@alchemy.chem.utoronto.ca Sat Apr 18 13:25:24 1998 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id MAA28639; Sat, 18 Apr 1998 12:25:53 -0400 (EDT) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id MAA05112 for chemistry@www.ccl.net; Sat, 18 Apr 1998 12:25:52 -0400 (EDT) Date: Sat, 18 Apr 1998 12:25:52 -0400 (EDT) From: "E. Lewars" Message-Id: <199804181625.MAA05112@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: CALC THREE AB IN MATRICES? Sat April 18 Subject: T, V(He) and V(H) matrices of HeH+ Hello, I am posting this in the hope that someone has a convenient program that this could be quickly run through. For illustrative purposes I need the T, V(He) and V(H) matrices for HeH+ using an STO-1G (the simplest possibe!) basis, for r(He-H) = 1.5117 bohr The gaussians are phi(A) = (2alpha/pi)^3/4 exp(-alpha|r-R_A|^2 For phi(He) alpha = 0.7739 and for phi(H) alpha = 0.4166 As a check T + V(He) + V(H) should sum to about ( phi(He|^|He) phi(He|^|H)) ( -2.30 -1.32 ) H(core) = ( ) = ( ) ( phi(He|^|H) phi(H|^|H) ) ( -1.32 -1.65 ) If someone has the means of quickly getting these three matrices I would appreciate it. Thanks E. Lewars =============