From GOVENDEM@che.und.ac.za Tue Aug 30 01:42:10 1994 Received: from owl.und.ac.za for GOVENDEM@che.und.ac.za by www.ccl.net (8.6.9/930601.1506) id BAA23814; Tue, 30 Aug 1994 01:15:37 -0400 Received: from charon1.cc.und.ac.za by owl.und.ac.za with SMTP (PP) id <21813-0@owl.und.ac.za>; Tue, 30 Aug 1994 07:15:28 +0200 Received: From CSD/WORKQUEUE by charon1.cc.und.ac.za via Charon-4.0A-VROOM with IPX id 100.940830071455.256; 30 Aug 94 07:15:25 -0200 Message-ID: From: Magan Govender - PG To: chemistry@ccl.net Date: Tue, 30 Aug 1994 07:14:21 +0200 (SAST) Subject: Info required for VRT state theory X-pmrqc: 1 Priority: normal X-mailer: PMail v3.0 (R1a) Dear Netters, I am interested in any references regarding Vibrational-Rotational- Tunneling states theory of molecules. Thanks in advance ______________________________________________________________________ M.G. Govender Centre for Theoretical and Computational Chemistry Dept of Chemistry University of Natal King George V Avenue Durban South Africa ______________________________________________________________________ From Patrick.Bultinck@rug.ac.be Tue Aug 30 11:42:23 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.9/930601.1506) id KAA29993; Tue, 30 Aug 1994 10:43:19 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA18858 (5.67b/IDA-1.5 for ); Tue, 30 Aug 1994 16:42:24 +0200 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA06147; Tue, 30 Aug 94 16:39:03 +0200 Date: Tue, 30 Aug 1994 16:39:03 +0200 (MET DST) From: Patrick Bultinck Subject: 3D graphics ? To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 275 Hi netters, Does anyone know of program that will show 3D graphics given an ascii file (format not important), without making use of methods like in e.g. Excel. (where a 3D file is created, as a series of equidistant lines, no matter the actual values) Thanks, Patrick From h.rzepa@ic.ac.uk Tue Aug 30 12:05:32 1994 Received: from judy.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.9/930601.1506) id LAA00841; Tue, 30 Aug 1994 11:22:34 -0400 Received: from sg1.cc.ic.ac.uk by judy.ic.ac.uk with SMTP (PP) id <08706-0@judy.ic.ac.uk>; Tue, 30 Aug 1994 16:22:20 +0100 Received: from macb.ch by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA02879; Tue, 30 Aug 94 16:25:00 +0100 Message-Id: <9408301525.AA02879@cscmgb.cc.ic.ac.uk> X-Sender: rzepa@sg1.cc.ic.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 30 Aug 1994 16:22:26 +0100 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) (Rzepa,Henry) Subject: PowerMac Graphing Calculator Has anyone applied this to chemistry? I am thinking in particular of the use of the n variable, which produces a little slider bar on screen, with which n can be varied. Sounds like a quantum number to me! I have not figured out yet how to apply polar coordinates to the program! Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.03, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804 World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html From glump@kff1.uchicago.edu Tue Aug 30 13:42:28 1994 Received: from midway.uchicago.edu for glump@kff1.uchicago.edu by www.ccl.net (8.6.9/930601.1506) id NAA03440; Tue, 30 Aug 1994 13:25:46 -0400 Received: from rainbow.uchicago.edu by midway.uchicago.edu for chemistry@ccl.net Tue, 30 Aug 94 12:25:44 CDT Received: from kff1.uchicago.edu by rainbow.uchicago.edu via SMTP (920330.SGI/920502.SGI) for @midway.uchicago.edu:chemistry@ccl.net id AA13045; Tue, 30 Aug 94 12:05:25 -0500 Received: by kff1.uchicago.edu.PSNCL (4.1/SMI-4.1) id AA02934; Tue, 30 Aug 94 12:26:32 CDT Date: Tue, 30 Aug 94 12:26:32 CDT From: glump@kff1.uchicago.edu (Anil G. Mudholkar) Message-Id: <9408301726.AA02934@kff1.uchicago.edu.PSNCL> To: chemistry@ccl.net Subject: Re: summary unix_rm Cc: Anil Mudholkar , sxj23@po.cwru.edu Reply-To: Anil Mudholkar In-Reply-To: Your message of Mon, 29 Aug 1994 16:33:12 -0400 <199408292033.QAA00593@slc12.INS.CWRU.Edu> In message <199408292033.QAA00593@slc12.INS.CWRU.Edu>, Shu-Chuan Jao writes: ) 1/ include ) alias rm rm -i ) ) in .login file ) If you want to override this for a large number of files, you ) can then do something like ) ) \rm * or /bin/rm * While the rest of this message is full of good advice, I think that it is very important to strongly warn people against this first piece of advice for two reasons. One should never mask a destructive command with a safer command. One day you will be working and say something like rm * and find everything wiped out because your alias was mysteriously not active. Rather, you should choose another name, such as "delete" or or "del" or something, that has no other meaning. Then, if "delete" does not work, it will simply do nothing rather than result in disaster. Also, you are begging for disaster if you put this alias in your .login file. The appropriate location would be your .cshrc file or a file sourced by the .cshrc. The reason for this is that the .login file is sourced only by a login shell, where as the .cshrc file is sourced by all csh and tcsh shells. Were you to follow the advice given and then fired up an X-window session which can be configured to launch all windows as non-login sessions, rm would not behave as rm -i as you might expect. In general, you should put only login-specific commands in your .login file (hence the name), such as terminal setup commands and possibly short commands that check for the existence of mail or system messages, which you might not want to be bothered with at the invocation of new shells. The .cshrc file, on the other hand, is run at the start of all new shells with the exception of those started as either csh -f or tcsh -f. This file should contain all information the you want in all shells. Refrain from running anything from within your .cshrc, for it will slow down the invocation of shells and could result in infinite recursion if there was sloppy programming on anyone's part (not necessarily yours). The advice given in the rest of the message is very good, particularly sections 2, 3, and 6. They are very good practices that are easy to folloe. Follow these courses rather that the first, and you will be very happy in the long run. I would like to comment, however, that I would recommend the use of RCS (the revision control system) over SCCS. The philosophy is the same, but the implementation has many important advantages that I won't go into. Thanks for listening, and happy computing. Anil Mudholkar glump@rainbow.uchicago.edu The James Franck Institute 5640 Southe Ellis Avenue Chicago, IL 60637 From 41GLCM@NPD.UFPE.BR Tue Aug 30 14:42:21 1994 Received: from npd1.npd.ufpe.br for 41GLCM@NPD.UFPE.BR by www.ccl.net (8.6.9/930601.1506) id OAA04199; Tue, 30 Aug 1994 14:02:19 -0400 From: <41GLCM@NPD.UFPE.BR> Received: from NPD.UFPE.BR by NPD.UFPE.BR (PMDF V4.2-11 #6339) id <01HGIQS2EPPG8WW8PU@NPD.UFPE.BR>; Tue, 30 Aug 1994 12:29:06 -0300 Date: Tue, 30 Aug 1994 12:29:06 -0300 Subject: Non-linear optical properties from MOPAC 7 or 93 To: chemistry@ccl.net Message-id: <01HGIQS2EPPI8WW8PU@NPD.UFPE.BR> X-VMS-To: NPD1::IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Netters, I would greatly appreciate receiving references on any paper which uses non-linear optical properties of organic compounds computed from MOPAC 7 or 93 using time-dependent formalisms (TDHF or CPHF). I am aware of the method but I know of no references using it from semi-empirical calculations. Thank you, Gustavo Laureano Coelho de Moura 41glcm@npd1.ufpe.br From elewars@alchemy.chem.utoronto.ca Tue Aug 30 15:52:53 1994 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.9/930601.1506) id OAA05668; Tue, 30 Aug 1994 14:59:18 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.9/8.6.9) id PAA15255 for chemistry@ccl.net; Tue, 30 Aug 1994 15:00:10 -0400 Date: Tue, 30 Aug 1994 15:00:10 -0400 From: "E. Lewars" Message-Id: <199408301900.PAA15255@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: LINUS PAULING Here's another tribute to the late Linus Pauling, by another great, the science and science fiction writer Isaac Asimov, who died in 1992. In his eclectic biography *I. Asimov*, Asimov recounts (see also his more conventional biography, published about 1980) how transformed chemistry seemed to him when he again took up his Ph.D. research after a hiatus engendered by war work: "In September 1946, therefore, I presented myself at Columbia, ready to go back to work....However, ypu can't go home again. ...while I had been gone, there had been a revolution in chemistry with the application of quantum mechanics to it, something brought on largely by the work of the great Linus Pauling....I had not kept up with that change and was apalled to find that chemistry had turned into Greek for me." (Asimov did get his Ph.D.) === E. Lewars === From glump@kff1.uchicago.edu Tue Aug 30 16:42:33 1994 Received: from midway.uchicago.edu for glump@kff1.uchicago.edu by www.ccl.net (8.6.9/930601.1506) id QAA08944; Tue, 30 Aug 1994 16:32:58 -0400 Received: from rainbow.uchicago.edu by midway.uchicago.edu for chemistry@ccl.net Tue, 30 Aug 94 15:32:58 CDT Received: from kff1.uchicago.edu by rainbow.uchicago.edu via SMTP (920330.SGI/920502.SGI) for @midway.uchicago.edu:chemistry@ccl.net id AA22428; Tue, 30 Aug 94 15:13:02 -0500 Received: by kff1.uchicago.edu.PSNCL (4.1/SMI-4.1) id AA04962; Tue, 30 Aug 94 15:33:46 CDT Date: Tue, 30 Aug 94 15:33:46 CDT From: glump@kff1.uchicago.edu (Anil G. Mudholkar) Message-Id: <9408302033.AA04962@kff1.uchicago.edu.PSNCL> To: chemistry@ccl.net Subject: Re: summary unix_rm Cc: sxj23@po.cwru.edu Reply-To: Anil Mudholkar In-Reply-To: Your message of Mon, 29 Aug 1994 16:33:12 -0400 <199408292033.QAA00593@slc12.INS.CWRU.Edu> In message <199408292033.QAA00593@slc12.INS.CWRU.Edu>, Shu-Chuan Jao writes: ) 1/ include ) alias rm rm -i ) ) in .login file ) If you want to override this for a large number of files, you ) can then do something like ) ) \rm * or /bin/rm * While the rest of this message is full of good advice, I think that it is very important to strongly warn people against this first piece of advice for two reasons. One should never mask a destructive command with a safer command. One day you will be working and say something like rm * and find everything wiped out because your alias was mysteriously not active. Rather, you should choose another name, such as "delete" or or "del" or something, that has no other meaning. Then, if "delete" does not work, it will simply do nothing rather than result in disaster. Also, you are begging for disaster if you put this alias in your .login file. The appropriate location would be your .cshrc file or a file sourced by the .cshrc. The reason for this is that the .login file is sourced only by a login shell, where as the .cshrc file is sourced by all csh and tcsh shells. Were you to follow the advice given and then fired up an X-window session which can be configured to launch all windows as non-login sessions, rm would not behave as rm -i as you might expect. In general, you should put only login-specific commands in your .login file (hence the name), such as terminal setup commands and possibly short commands that check for the existence of mail or system messages, which you might not want to be bothered with at the invocation of new shells. The .cshrc file, on the other hand, is run at the start of all new shells with the exception of those started as either csh -f or tcsh -f. This file should contain all information the you want in all shells. Refrain from running anything from within your .cshrc, for it will slow down the invocation of shells and could result in infinite recursion if there was sloppy programming on anyone's part (not necessarily yours). The advice given in the rest of the message is very good, particularly sections 2, 3, and 6. They are very good practices that are easy to folloe. Follow these courses rather that the first, and you will be very happy in the long run. I would like to comment, however, that I would recommend the use of RCS (the revision control system) over SCCS. The philosophy is the same, but the implementation has many important advantages that I won't go into. Thanks for listening, and happy computing. Anil Mudholkar glump@rainbow.uchicago.edu The James Franck Institute 5640 Southe Ellis Avenue Chicago, IL 60637 From shenkin@still3.chem.columbia.edu Tue Aug 30 17:42:28 1994 Received: from still3.chem.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.6.9/930601.1506) id QAA09334; Tue, 30 Aug 1994 16:48:29 -0400 Received: by still3.chem.columbia.edu (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA10359; Tue, 30 Aug 94 16:48:06 -0400 From: "Peter Shenkin" Message-Id: <9408301647.ZM10357@still3.chem.columbia.edu> Date: Tue, 30 Aug 1994 16:47:50 -0400 In-Reply-To: "E. Lewars" "CCL:LINUS PAULING" (Aug 30, 3:00pm) References: <199408301900.PAA15255@alchemy.chem.utoronto.ca> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: "E. Lewars" , chemistry@ccl.net Subject: Re: CCL:LINUS PAULING Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Aug 30, 3:00pm, E. Lewars wrote: > Subject: CCL:LINUS PAULING > Here's another tribute to the late Linus Pauling, by another great, the > science and science fiction writer Isaac Asimov... Something else came up which reminded me of another contribution of Pauling's which I don't think has been mentioned here: his identification of sickle-cell anemia as the first-discovered genetic disease with a known etiology (a mutation of a GLU to a VAL in the beta-subunit). Also, the following irreverent ditty was posted in sci.chem by Mark Schnizius (schnitzi@longwood.cs.ucf.edu): Sir Linus Pauling lies silent and placid From overdosing on ascorbic acid. His sickly cells' work on sickle cells ceased, Now he is dead, lying Nobel in Peace. -P. -- ******************** Baseball -- 1839 - 1994: RIP ******************** *Peter S. Shenkin, Box 768 Havemeyer Hall, Chemistry, Columbia Univ.,* *New York, NY 10027; shenkin@columbia.edu; (212) 854-5143 * ******************** Woodstock -- 1969 - 1969: RIP ******************* From news@nntp-server.caltech.edu Tue Aug 30 20:42:28 1994 Received: from piccolo.cco.caltech.edu for news@nntp-server.caltech.edu by www.ccl.net (8.6.9/930601.1506) id UAA10991; Tue, 30 Aug 1994 20:03:59 -0400 Received: from gap.cco.caltech.edu by piccolo.cco.caltech.edu with ESMTP (8.6.7/DEI:4.41) id RAA01067; Tue, 30 Aug 1994 17:03:52 -0700 Received: by gap.cco.caltech.edu (8.6.7/DEI:4.41) id RAA19655; Tue, 30 Aug 1994 17:03:44 -0700 To: mlist-chemistry@nntp-server.caltech.edu Path: NewsWatcher!user From: gsl@eastie.wag.caltech.edu (Ging Lee) Newsgroups: mlist.chemistry Subject: Re: CCL:Elemental Analysis Programs Followup-To: mlist.chemistry Date: Tue, 30 Aug 1994 17:07:40 -0800 Organization: California Institute of Technology Lines: 28 Message-ID: References: <01HFJPYFVTMO8YACC0@Sol.YorkU.CA> NNTP-Posting-Host: 131.215.4.119 In article <01HFJPYFVTMO8YACC0@Sol.YorkU.CA>, wrote: > > Greetings! > > We are spending a lot of time analyzing our elemental analysis results. We > are working with relatively low MW compound (MW around 300) and can have > H2O, HCl and EtOH present. We are therefore looking for a program that would > find all possible percentages of solvents etc. to fit our results. Anyone > know of such a program? > > Thanks > > Patrick > Hello Patrick, I used to have the same problem as you do. The way I solved my problem is by writing a little spreadsheet on Excel. If you want to see how mine works, please let me know. I can even modify a version to fit you need if you want. Ging Lee glee@chem0sun.calstatela.edu