From YQIN@aardvark.ucs.uoknor.edu Tue Mar 1 00:04:23 1994 Received: from aardvark.ucs.uoknor.edu for YQIN@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id XAA06405; Mon, 28 Feb 1994 23:45:00 -0500 From: Message-Id: <199403010445.XAA06405@www.ccl.net> Date: Mon, 28 Feb 94 22:46 CST Subject: How can I get the coffecients of Slater determinant from MP2 calculation To: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" Dear Netters: Dose anybody know a way ( commands ) to extract the coefficient(s) of the Slater determinant(s) from the MP2 calculation by using g92/dft? What I really want to know is how many electron configurations involve in my calculation, and how much of ecah electronic state? Can any quantum experts help me out. Any suggestions will be great help. Thank you very much for your help. yueyi qin From adrian@postoffice.utas.edu.au Tue Mar 1 02:04:26 1994 Received: from tasman.cc.utas.edu.au for adrian@postoffice.utas.edu.au by www.ccl.net (8.6.4/930601.1506) id BAA07227; Tue, 1 Mar 1994 01:21:27 -0500 Received: from localhost (adrian@localhost) by tasman.cc.utas.edu.au (8.6.4/8.6.4) id RAA06622 for CHEMISTRY@ccl.net; Tue, 1 Mar 1994 17:21:22 +1100 Date: Tue, 1 Mar 1994 17:21:22 +1100 From: Adrian Lewis Message-Id: <199403010621.RAA06622@tasman.cc.utas.edu.au> To: CHEMISTRY@ccl.net Subject: Salinity/Conductivity/Density of natural waters Dear list, To change the subject away from quantum computations- Does anyone out there know of any GENERAL equations which will convert between values for water conductivity, density, and salinity? I want to get out salinities in particular. I have a set of equations which convert conductivities to densities, but the one equation I know that converts density to salinity only works at 20C and gives erroneous answers at low salinities. This equation is - Salinity = 1315.7895*density(at 20C) - 1313.4211 I need an equation that will give accurate salinities in the range 2ppt to well over 50ppt (up to 300ppt if possible). It would be good if the equation was temperature dependent, but it isn't an absolute requirement. Depth dependence is not needed. An equation for going directly from conductivity to salinity would also be nice. I am well aware of the equations for the Practical Salinity Scale (1978). These equations have a small problem in that they only work up to 45ppt. They also have a BIG PROBLEM in that they are all given in terms of the conductivity ratios. As all the data I've seen is given as absolute conductivities these equations are useless. Thanks in advance, adrian From nmueller@jk.uni-linz.ac.at Tue Mar 1 07:04:28 1994 Received: from ALIJKU11.EDVZ.Uni-Linz.AC.AT for nmueller@jk.uni-linz.ac.at by www.ccl.net (8.6.4/930601.1506) id GAA08785; Tue, 1 Mar 1994 06:57:33 -0500 Message-Id: <199403011157.GAA08785@www.ccl.net> Received: from [140.78.98.5] by ALIJKU11.EDVZ.Uni-Linz.AC.AT (IBM VM SMTP V2R2) with TCP; Tue, 01 Mar 94 12:57:35 CET X-Sender: k360171@email1.edvz.uni-linz.ac.at Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 1 Mar 1994 12:57:54 +0100 To: chemistry@ccl.net From: nmueller@jk.uni-linz.ac.at (Norbert Mueller) Subject: Q: MM2/3 and hetero-PI-systems May I ask the CCL community for a little help in choosing the right program version for our projects - I must admit I am a bit confused. We have been doing force field calculations on heterocyclic and condesed carbocyclic aromatic systems including conjugated carbonyl and Schiff base groups for some time using a hoe-brew forcefiled at first and MM2+, a derivative of MM2 that includes part of the PI- electron calculations from MMPI. These programs have undergone several ports (mainly forced by changes in the available environments) and modifications to include some more hetero-atoms. Now we have reached a stage, where maintaining these programs has become rather involved. So we are considering to switch to a state of the art program, which should sport the following features. Pi-electron calcaulation including hetero-atoms (at least O and N) both as part of an aromatic system and as substituents Good parametrization of heats of formation, vibrational spectra are not required The program must be available in source form at a reasonable academic rate (QCPE). The two choices we have been considering are MM2(91) and MM3(?) Can those with experience give us some clues on the aptness of either of these (or alternatives) give us some recommendations? Thank you, I will summarize if there is interest in this ---------------------------------------------------------------- Norbert Mueller - Institut f. Chemie, Johannes Kepler University A-4040 Linz Austria e-mail: NMUELLER@jk.uni-linz.ac.at (POP3 - Eudora - preferred) Norbert@soft.uni-linz.ac.at (MacPost - for personal messages) norbertm@convex.edvz.uni-linz.ac.at (unix - for BIG files) ________________________________________________________________ "True science teaches, above all, to doubt, and to be ignorant." Miguel do Unamuno From smb@smb.chem.niu.edu Tue Mar 1 12:04:40 1994 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.4/930601.1506) id LAA12575; Tue, 1 Mar 1994 11:51:08 -0500 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA14887 (5.67a/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net>); Tue, 1 Mar 1994 10:51:06 -0600 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net) id AA16588; Tue, 1 Mar 94 10:41:19 -0600 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@ccl.net) id AA27867; Tue, 1 Mar 94 10:41:18 -0600 Date: Tue, 1 Mar 94 10:41:18 -0600 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9403011641.AA27867@smb.chem.niu.edu> To: CHEMISTRY@ccl.net Subject: Administrator of the Buckyball database? Hi, I realize this is kind of an unusual request for this group, but I thought I'd give it a shot. Does anyone know who is the administrator/coordinator of the Buckminster Fullerne database available from the University of Arizona? A name and address would be most useful! Thanks, Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 smb@smb.chem.niu.edu From hhash@vdoe386.vak12ed.edu Tue Mar 1 21:04:34 1994 Received: from virginia.edu for hhash@vdoe386.vak12ed.edu by www.ccl.net (8.6.4/930601.1506) id UAA18328; Tue, 1 Mar 1994 20:59:38 -0500 Received: from vdoe386.vak12ed.edu by uvaarpa.virginia.edu id aa28998; 1 Mar 94 20:59 EST Received: by vdoe386.vak12ed.edu (5.65/1.34) id AA18996; Tue, 1 Mar 94 20:52:02 -0500 From: "Holly G. Hash" Message-Id: <9403020152.AA18996@vdoe386.vak12ed.edu> Subject: Chem in Ed To: chemistry@ccl.net Date: Tue, 1 Mar 94 20:52:00 EST X-Mailer: PENELM [version 2.3.1 PL11] Hello - I'm new at this, and am only a lowly chemist-turned-chemistry teacher for unruly teenagers. If anyone has any interesting little chemistry experiments hiding up their sleeves from their ancient non-professional days, would you please share them with me? I've just about emptied my bag of tricks on kids who are jaded by the ordinary. I sincerely want to keep these teens interested in chemistry. Thanks, in advance. hh -- Holly G. Hash, Inst. Brunswick Senior High School Route 1, Box 15 Lawrenceville, VA 23868