From terryy@crl.com Thu May 18 00:22:32 1995 Received: from mail.crl.com for terryy@crl.com by www.ccl.net (8.6.10/930601.1506) id AAA13043; Thu, 18 May 1995 00:15:52 -0400 Received: from crl7.crl.com by mail.crl.com with SMTP id AA23858 (5.65c/IDA-1.5 for ); Wed, 17 May 1995 21:14:33 -0700 Date: Wed, 17 May 1995 21:14:33 -0700 Message-Id: <199505180414.AA23858@mail.crl.com> X-Sender: terryy@mail.crl.com X-Mailer: Windows Eudora Version 2.0.3 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: terryy@crl.com (Terry Yeung) Subject: Gaseous Diffusion Constant Hi, I'm looking for source of compiled gaseous diffusion constants for various organic vapors. I'm also interested in software that is able to estimate the diffusion constant based on the chemical structure. Any help would be greatly appreciated. Thanks in advance. -- Terry Yeung \ Internet: terryy@crl.com Anime Expo '95 Registration Supervisor \ Expo: reg@anime-expo.org From user3@hartree1.rug.ac.be Thu May 18 03:37:36 1995 Received: from mserv.rug.ac.be for user3@hartree1.rug.ac.be by www.ccl.net (8.6.10/930601.1506) id DAA15690; Thu, 18 May 1995 03:36:19 -0400 From: Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA12844 (5.67b/IDA-1.5 for ); Mon, 8 May 1995 14:22:45 +0200 Received: from hartree1.rug.ac.be by allserv.rug.ac.be (5.x/SMI-SVR4) id AA13668; Mon, 8 May 1995 14:16:11 +0200 Received: by hartree1.rug.ac.be (AIX 3.2/UCB 5.64/4.03) id AA13067; Mon, 8 May 1995 14:10:19 +0200 Date: Mon, 8 May 1995 14:10:19 +0200 Message-Id: <9505081210.AA13067@hartree1.rug.ac.be> To: chemistry@ccl.net Subject: BSSE and Mol. properties Cc: Patrick.Bultinck@rug.ac.be Dear CCL'ers, I was wondering if somebody had a reference on the suject of the importance of BSSE, not only for energetics, but also for other molecular properties, like e.g. for electron density difference calculations. All help welcome, Patrick Bultinck, University of Ghent, Belgium From qftramos@usc.es Thu May 18 03:52:35 1995 Received: from uscmail.usc.es for qftramos@usc.es by www.ccl.net (8.6.10/930601.1506) id DAA15772; Thu, 18 May 1995 03:44:52 -0400 Received: by uscmail.usc.es (5.67b/1.34) id AA02646; Thu, 18 May 1995 09:48:18 +0200 Date: Thu, 18 May 1995 09:48:18 +0200 From: qftramos@usc.es (Antonio Fernandez Ramos) Message-Id: <199505180748.AA02646@uscmail.usc.es> To: chemistry@ccl.net Subject: Summary:FORTRAN for PC Hello, You might look into f2c if you have a C compiler. There is a DOS versin of f2c available. With this you can convert your code to C and compile with any resonably priced compiler (boralnd, microsoft, etc..). As a messy alternative GNU has a "fortran compiler" available. But it is still relatively new so I'm not sure how well it works. Note that what it really does is call f2c with scripts and then uses gcc to compile. Again this is a very messy solution! An alternative that is not free but inexpensive, microsoft offers their 16 bit compiler for acedamic's for about $99, or so it was priced in our bookstore. I have been looking for a free fortan comiler for some time with no luck. I concidered the f2c and GNU alternatives but both seemed relatively painful. I expect that for the dollars -vs- time/head-ache ratio you'd be better off just buying Microsofts f77. That was the route I finally took. Good luck with your search. IF you do happen to run across a free f77, please forward the info to me! I would be most interested to see what is available. Regards, Chuck Charles Letner Wright State University Department of Biochemistry Dayton, OH 45435 e-mail: cletner@remcure.bmb.wright.edu Return-Path: Received: from condor.CC.UMontreal.CA by uscmail.usc.es (5.67b/1.34) id AA28869; Fri, 5 May 1995 14:40:32 +0200 Received: from eole.ERE.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA02069 (5.65c/IDA-1.4.4 for qftramos@usc.es); Fri, 5 May 1995 08:36:10 -0400 Received: from cyclone.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (940406.SGI/5.17) id AA22757; Fri, 5 May 95 08:36:09 -0400 Received: by cyclone.ERE.UMontreal.CA (940406.SGI/5.17) id AA01897; Fri, 5 May 95 08:36:08 -0400 Date: Fri, 5 May 95 08:36:08 -0400 From: hinsenk@ERE.UMontreal.CA (Hinsen Konrad) Message-Id: <9505051236.AA01897@cyclone.ERE.UMontreal.CA> To: qftramos@uscmail.usc.es In-Reply-To: <199505051037.AA21185@uscmail.usc.es> (qftramos@usc.es) Subject: Re: CCL:Free Fortran77?? Status: RO Is available a free Fortran77 or 90 for MS-DOS? No. GNU-Fortran is still in beta testing and I doubt that there is already an MS-DOS port. However, there is a DOS version of f2c, AT&T's free Fortran-to-C compiler. Together with a DOS port of GNU C it makes a usable Fortran compiler. I have used the same combination on an Atari TT for a year without problems. ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsenk@ere.umontreal.ca Departement de chimie | Tel.: +1-514-343-6111 ext. 3953 Universite de Montreal | Fax: +1-514-343-7586 C.P. 6128, succ. A | Deutsch/Esperanto/English/Nederlands/ Montreal (QC) H3C 3J7 | Francais (phase experimentale) ------------------------------------------------------------------------------- From fer@bilbo.edu.uy Fri May 5 15:09:12 1995 Return-Path: Received: from seciu.uy (seciu.edu.uy) by uscmail.usc.es (5.67b/1.34) id AA00149; Fri, 5 May 1995 15:09:05 +0200 Received: from bilbo.edu.uy by seciu.uy with smtp (Smail3.1.29.1 #11) id m0s7MzS-000m4uC; Fri, 5 May 95 10:00 GMT-3:00 Received: by bilbo.edu.uy (AIX 3.2/UCB 5.64/4.03) id AA22686; Fri, 5 May 1995 10:04:21 -0300 Date: Fri, 5 May 1995 10:04:21 -0300 (TZ ) From: Fernando Vila To: Antonio Fernandez Ramos Subject: Re: CCL:Free Fortran77?? In-Reply-To: <199505051037.AA21185@uscmail.usc.es> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Status: RO Estimado Antonio, estoy interesado en las respuestas que recibas. Si te es posible, enviame un sumario. Gracias de antemano, Fernando. ******************************************************************************* Fernando Vila Catedra de Quimica Cuantica Tel. +(5982)941860 Facultad de Quimica Fax +(5982)941906 Gral.Flores 2124, C. C. 1157 E-mail fer@bilbo.edu.uy Montevideo 11800, URUGUAY WWW http://bilbo.edu.uy/MTC-Lab.html ******************************************************************************* From goeller@organik.uni-erlangen.de Fri May 5 15:09:24 1995 Return-Path: Received: from faui45.informatik.uni-erlangen.de by uscmail.usc.es (5.67b/1.34) id AA00155; Fri, 5 May 1995 15:09:18 +0200 Received: from derioc1.organik.uni-erlangen.de by uni-erlangen.de with SMTP; id AA21976 (5.65c-7/7.3w-FAU); Fri, 5 May 1995 15:05:16 +0200 Received: by organik.uni-erlangen.de; id AA10489 (5.64/7.3n-FAU); Fri, 5 May 95 15:05:15 +0200 From: Andreas Goeller Message-Id: <9505051305.AA10489@derioc1.organik.uni-erlangen.de> Subject: Re: CCL:Free Fortran77?? To: qftramos@uscmail.usc.es (Antonio Fernandez Ramos) Date: Fri, 5 May 95 15:05:14 METDST In-Reply-To: <199505051037.AA21185@uscmail.usc.es>; from "Antonio Fernandez Ramos" at May 5, 95 12:37 pm X-Mailer: ELM [version 2.3 PL11] Status: RO There is a GNU fortran compiler g77. It is avaiable on various ftp sites all over the world. --------------------------------------------------------------- Andreas Goeller Computer Chemie Centrum der Dipl.-Chem. Universitaet Erlangen/Nuernberg Naegelsbachstr. 25 phone: +49(0)9131-856583 D-91052 Erlangen fax: +49(0)9131-856565 Germany email: goeller@organik.uni-erlangen.de --------------------------------------------------------------- From bartberg@server.chem.ufl.edu Fri May 5 14:25:22 1995 Return-Path: Received: from server.chem.ufl.edu by uscmail.usc.es (5.67b/1.34) id AA28434; Fri, 5 May 1995 14:25:18 +0200 Received: (from bartberg@localhost) by server.chem.ufl.edu (8.6.10/8.6.9) id IAA22990; Fri, 5 May 1995 08:27:23 -0400 Date: Fri, 5 May 1995 08:27:21 -0400 (EDT) From: "Michael D. Bartberger" To: Antonio Fernandez Ramos Subject: Re: CCL:Free Fortran77?? In-Reply-To: <199505051037.AA21185@uscmail.usc.es> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Status: RO On Fri, 5 May 1995, Antonio Fernandez Ramos wrote: > Dear netters: > > Is available a free Fortran77 or 90 for MS-DOS? > > Thanks > > Antonio Fernandez-Ramos > E-mail : qftramos@usc.es > Hello Antonio: I would very much appreciate hearing about any responses you receive. Thank you! Regards, Michael ________________________________________________________________________________ Michael D. Bartberger bartberg@chem.ufl.edu TEL: (904) 392-3580 Department of Chemistry bartberg@qtp.ufl.edu FAX: (904) 846-0296 University of Florida Gainesville, FL 32611 USA ________________________________________________________________________________ Not free, but good and not expensive are Microsoft and Lahey Fortran compilers. Joe McDaniel ---------- From: chemistry-request[SMTP:chemistry-request@ccl.net] Sent: Friday, May 05, 1995 12:37 PM To: chemistry Subject: CCL:Free Fortran77?? Dear netters: Is available a free Fortran77 or 90 for MS-DOS? Thanks Antonio Fernandez-Ramos E-mail : qftramos@usc.es -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: qftramos@usc.es -- Original Sender From: Address: qftramos@usc.es CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV >>>>> "Antonio" == Antonio Fernandez Ramos writes: Antonio> Dear netters: Is available a free Fortran77 or 90 for Antonio> MS-DOS? The only free fortran compiler I am aware of is by the GNU people. It has recently been released in beta form and is available from ftp://prep.ai.mit.edu/pub/gnu. I do not know whether or not it is portable to MS-DOS. Hope this helps! -Harry +-----------------------+--------------------------------------------+ |Harry C. Johnson | /--- ----\ /---/ ---\ ----- /---/ /| / | |Computational Chemist | \ / / / / / / / / / / | / | |Wavefunction Inc. | \ /---/ /---/ /---/ / /---/ / | / | |E-mail: hcj@wavefun.com|---/ / / / / \ / / / / |/ | +-----------------------+--------------------------------------------+ From czarek@sun1.chem.univ.gda.plThu May 11 09:44:19 1995 Date: Tue, 9 May 1995 12:19:34 +0200 (MET DST) From: Cezary Czaplewski To: Antonio Fernandez Ramos Subject: Re: CCL:Free Fortran77?? > > Dear netters: > > Is available a free Fortran77 or 90 for MS-DOS? > > Thanks > > Antonio Fernandez-Ramos > E-mail : qftramos@usc.es > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: qftramos@usc.es > -- Original Sender From: Address: qftramos@usc.es > CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator > MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 > Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search > http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV > > I do not know about free native fortran77 for MS-DOS but there is available free f2c (fortran to C) converter and a great free C compiler for MS-DOS: djgpp. djgpp is a complete 32-bit C and C++ development environment for DOS. This product is intended for users who have experience using Unix, not DOS users who expect djgpp to act like any other DOS compiler. This is NOT the software you want if you want to learn programming. Supported: 80386, 80387, 80486, XMS, himem.sys, VCPI, QEMM, 386MAX, DesqView, Windows, OS/2. Unsupported: XTs, 80286, multitasking, signals. Features: 80387 emulator, 32-bit unix-ish environment, flat memory model, debugger, SVGA graphics. Only slight or no changes of standard f77 code are needed (for instance common must be after all declaration). I use djgpp to compile C programs from Unix in DOS and f2c to compile f77 code in Linux which has no f77 compiler because I have NDP fortran for DOS but I think f2c should work good in DOS. Djgpp is a gcc implementation for DOS and and is integrated with f2c. And some adresses : DJ Delorie USmail: 24 Kirsten Ave, Rochester, NH 03867-2954, USA email: dj@ctron.com mailing list: djgpp@sun.soe.clarkson.edu (listserv@sun.soe.clarkson.edu) djgpp-announce@sun.soe.clarkson.edu (listserv@sun.soe.clarkson.edu) File location: host: omnigate.clarkson.edu login: ftp password: send your e-mail address directory: ~ftp/pub/msdos/djgpp Many thanks to the sysops at Clarkson for providing a home to djgpp! As a convenience to non-FTP users, djgpp is also stored on Clarkson's archive server. To access the archive server, do this: % mail archive-server@omnigate.clarkson.edu Subject: help index msdos/djgpp ^D but there ara many other FTP sites with djgpp. czarek From noy@tci002.uibk.ac.at Thu May 18 05:52:45 1995 Received: from uibk.ac.at for noy@tci002.uibk.ac.at by www.ccl.net (8.6.10/930601.1506) id FAA16975; Thu, 18 May 1995 05:41:21 -0400 Received: from tci002.uibk.ac.at by uibk.ac.at with SMTP id AA03333 (5.65c/IDA-1.4.4 for ); Thu, 18 May 1995 11:41:11 +0200 Received: by tci002.uibk.ac.at (AIX 3.2/UCB 5.64/CFIBK-2e.AIX) id AA35709; Thu, 18 May 1995 11:41:08 +0200 From: noy@tci002.uibk.ac.at (Teerakiat Kerdcharoen) Message-Id: <9505180941.AA35709@tci002.uibk.ac.at> Subject: BSSE and Mol. properties To: chemistry@ccl.net Date: Thu, 18 May 1995 11:41:08 +0200 (DFT) Cc: noy@tci002.uibk.ac.at (Teerakiat Kerdcharoen, phone 507/5163) In-Reply-To: <9505081210.AA13067@hartree1.rug.ac.be> from "user3@hartree1.rug.ac.be" at May 8, 95 02:10:19 pm X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 1289 Hallo I have only two references to offer which are quite straight to your request. - Effect of basis-set superposition on the atomic charges and valencies in hydrogen- and lithium-bonded complexes L. Behera, T. Kar and A. B. Sannigrahi Chem. Phys. Letters 172: 487 (1990). BSSE on the atomic charges are studied on a numerous complexes, i.e. HF...HF, H2O...HF, H3N...HF etc. Both counterpoise (CP) and polarization counterpoise (PCP) approximation are employed so as to make a comparison. - Determination of the basis set superposition error with "DZP" basis sets in SCF calculations: CO+H2, NH3+H2, H2+H2 L. Kurdi and E. Kochanski Chem. Phys. 92: 287 (1985). Counterpoise method was employed to correct dipole moment and quadrupole moments. They concluded that the counterpoise method is quite a way to deal with the BSSE. cheers, Teerakiat ---------------------------------------------------------------------------- Teerakiat Kerdcharoen E-mail: noy@tci2.uibk.ac.at (University of Innsbruck) noy@atc.atccu.chula.ac.th (Bangkok) (Permanent E-mail address) Homepage http://www-c724.uibk.ac.at/noy/ ----------------------------------------------------------------------------- From eisenmen@orion.rz.mdc-berlin.de Thu May 18 06:06:08 1995 Received: from neptun.edv.mdc-berlin.de for eisenmen@orion.rz.mdc-berlin.de by www.ccl.net (8.6.10/930601.1506) id FAA16945; Thu, 18 May 1995 05:38:03 -0400 Received: from orion.rz.mdc-berlin.de by neptun.edv.mdc-berlin.de with SMTP (16.8/KM-MDC/1.0) id AA13526; Thu, 18 May 95 12:36:26 +0200 Received: from localhost by orion.rz.mdc-berlin.de (8.6.4/10.1) id LAA01594; Thu, 18 May 1995 11:31:13 +0200 From: eisenmen@orion.rz.mdc-berlin.de (Frank Eisenmenger) Message-Id: <199505180931.LAA01594@orion.rz.mdc-berlin.de> Subject: partial derivatives of energy vs. internal co-ordinates To: chemistry@ccl.net Date: Thu, 18 May 1995 11:31:12 +0200 (MET) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 1370 Acorrding to I. Baskins question: Dorogoi Igor, the references you should read are: 1) T. Noguti & N.Go J.Phys.Soc. (Japan) v52,3685-3690(1984) 2) H. Abe,W.Braun,T.Noguti,N.Go Computat. Chem. v8,239-247 (1984) 3) Mazur A.K.,Abagyan R.A. J. Biomolecular Struct. & Dynamics v6,815-832 (1989) - includes theory of references (1,2) you may be interested also in: R. Lavery,H.Sklenar,K.Zakrzewska,B.Pullman J. Biom.Struct.Dyn. v3,989-1014 (1986) - uses atomic forces (ie. gradient of pontentials) instead of just derivatives, which is necessary for angle-dependent hydrogen bonds Good luck, Frank Eisenmenger +------------------------------------------------------------------------+ | Institute of Biochemistry | | Medical Faculty of the Humboldt-University (Charite) | | | | Hessische Str. 3-4 | | 10115 Berlin, Germany | | | | Phone: +49-30-28468-612 or -239 FAX: +49-30-28468-600 | | E-mail: eisenmen@orion.rz.mdc-berlin.de | +------------------------------------------------------------------------+ From ASAN@3axap.che.nsk.su Thu May 18 06:07:36 1995 Received: from kpoxa.che.nsk.su for ASAN@3axap.che.nsk.su by www.ccl.net (8.6.10/930601.1506) id GAA17257; Thu, 18 May 1995 06:04:11 -0400 Received: from 3axap.che.nsk.su (3axap.che.nsk.su [193.124.37.33]) by kpoxa.che.nsk.su (8.6.5/8.6.5) with SMTP id RAA17096 for ; Thu, 18 May 1995 17:10:19 +0700 Received: from 3AXAP/KAPAET by 3axap.che.nsk.su (Mercury 1.13); Thu, 18 May 95 17:00:58 NSK-6 Received: from KAPAET by 3AXAP (Mercury 1.13); Thu, 18 May 95 17:00:18 NSK-6 From: "@" Organization: Institute of Inorganic Chemistry To: chemistry@ccl.net Date: Thu, 18 May 1995 17:00:14 NSK-6 Subject: Q: Tables of photoionization cross-sections Priority: normal X-mailer: Pegasus Mail v3.1 (R1) Message-ID: <18AC0964EC@3axap.che.nsk.su> Dear collegues, Would you be able to inform me where are avalaible the tables of photoionization cross-sections(particularly, for energies less than 100 eV) ? Asanov Igor, asan@3axap.che.nsk.su From boyd@chem.iupui.edu Thu May 18 08:52:39 1995 Received: from indyvax.iupui.edu for boyd@chem.iupui.edu by www.ccl.net (8.6.10/930601.1506) id IAA18543; Thu, 18 May 1995 08:42:47 -0400 Return-receipt-to: Boyd Received: from macgw.chem.iupui.edu by INDYVAX.IUPUI.EDU (PMDF V4.3-13 #5862) id <01HQN2UDD5J4003KDR@INDYVAX.IUPUI.EDU>; Thu, 18 May 1995 07:42:42 -0500 Date: Thu, 18 May 1995 07:40:23 -0500 From: Boyd Subject: topological indexes To: OSC CCL Message-id: <01HQN2UDL6VM003KDR@INDYVAX.IUPUI.EDU> Content-transfer-encoding: 7BIT To answer Dr. Bone's query about programs that compute a lot of topological indexes, there is another program to check out. Its name is POLLY. Information about it is on page 426 of Volume 5 of "Reviews in Computational Chemistry." Don Donald B. Boyd, Ph.D. Research Professor of Chemistry Co-editor, REVIEWS IN COMPUTATIONAL CHEMISTRY Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274 U.S.A. Telephone 317-274-6891 Facsimile 317-274-4701 Internet boyd@chem.iupui.edu World Wide Web URL http://chem.iupui.edu/ From tratnyek@ese.ogi.edu Thu May 18 10:53:57 1995 Received: from ese.ogi.edu for tratnyek@ese.ogi.edu by www.ccl.net (8.6.10/930601.1506) id KAA20918; Thu, 18 May 1995 10:38:47 -0400 Received: from [129.95.74.56] (pgt.ese.ogi.edu) by ese.ogi.edu (4.1/SMI-4.1_0a) id AA22768; Thu, 18 May 95 07:38:39 PDT Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 18 May 1995 07:38:54 -0800 To: chemistry@ccl.net From: tratnyek@ese.ogi.edu (Paul G. Tratnyek) Subject: Re: Need Address of Book shops.... >Are there any book shops / second book shops / dealers / persons >who sell some of the classic books on Quantum Chemistry..... Try Powell's Technical Books. You can search them by the web: http://www.technical.powells.portland.or.us/ But the real place is worth a visit when you're in Portland. I have never seen a technical book store to match it, in any city. From shenkin@still3.chem.columbia.edu Thu May 18 12:37:42 1995 Received: from mailhub.cc.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.6.10/930601.1506) id MAA22907; Thu, 18 May 1995 12:29:38 -0400 Received: from still3.chem.columbia.edu by mailhub.cc.columbia.edu with SMTP id AA06370 (5.65c+CU/IDA-1.4.4/HLK for <@mailhub.cc.columbia.edu:chemistry@ccl.net>); Thu, 18 May 1995 12:29:34 -0400 Received: by still3.chem.columbia.edu (931110.SGI/930416.SGI.AUTO) for @mailhub.cc.columbia.edu:chemistry@ccl.net id AA20020; Thu, 18 May 95 12:29:26 -0400 From: "Peter Shenkin" Message-Id: <9505181229.ZM20018@still3.chem.columbia.edu> Date: Thu, 18 May 1995 12:29:22 -0400 In-Reply-To: tratnyek@ese.ogi.edu (Paul G. Tratnyek) "CCL:Need Address of Book shops...." (May 18, 7:38am) References: X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: tratnyek@ese.ogi.edu (Paul G. Tratnyek), chemistry@ccl.net Subject: Re: CCL:Need Address of Book shops.... Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On May 18, 7:38am, Paul G. Tratnyek wrote: > Subject: CCL:Need Address of Book shops.... > >Are there any book shops / second book shops / dealers / persons > >who sell some of the classic books on Quantum Chemistry..... > > Try Powell's Technical Books. You can search them by the web: > > http://www.technical.powells.portland.or.us/ > > But the real place is worth a visit when you're in Portland. I have never > seen a technical book store to match it, in any city. If in NY, try Book Scientific, 18 E 16th St. No web site, just books. -P. -- ************************ The secret of life: ************************* *Peter S. Shenkin, Box 768 Havemeyer Hall, Chemistry, Columbia Univ.,* * New York, NY 10027; shenkin@columbia.edu; (212) 854-5143 * ************* If you find a loose thread, don't pull it. ************* From cmao767@hpcf.cc.utexas.edu Thu May 18 13:22:44 1995 Received: from hpcf.cc.utexas.edu for cmao767@hpcf.cc.utexas.edu by www.ccl.net (8.6.10/930601.1506) id NAA23791; Thu, 18 May 1995 13:14:59 -0400 Received: by hpcf.cc.utexas.edu (5.0/SMI-SVR4) id AA00768; Thu, 18 May 1995 12:14:57 -0500 From: cmao767@hpcf.cc.utexas.edu (Max Leong) Message-Id: <9505181714.AA00768@hpcf.cc.utexas.edu> Subject: CCL: Is DFT ab initio? To: CHEMISTRY@ccl.net (Computational Chemistry List) Date: Thu, 18 May 1995 12:14:56 -0500 (CDT) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 499 Alternatively, DFT can be called ``semi-quantitative,'' as indicated by Isaac B. Bersuker, ``ELECTRONIC STRUCTURE AND PROPERTIES OF TRANSITION METAL COMPOUNDS, INTRODUCTION TO THE THEORY,'' Wiley, New York (in press): ``Some of [these methods] can be introduced without using empirical parameters, thus not violating very much the non-empirical character of the calculations. In these cases the method may be called semi- quantitative.'' -- - Max K. Leong cmao767@hpcf.cc.utexas.edu From matt@metis.tripos.com Thu May 18 13:52:45 1995 Received: from gatekeeper.tripos.com for matt@metis.tripos.com by www.ccl.net (8.6.10/930601.1506) id NAA24275; Thu, 18 May 1995 13:43:59 -0400 Received: (from news@localhost) by gatekeeper.tripos.com (8.6.12/8.6.12) id MAA00758 for ; Thu, 18 May 1995 12:42:44 -0500 Received: from tripos.tripos.com(192.160.145.1) by gatekeeper.tripos.com via smap (V1.3) id sma000756; Thu May 18 12:42:34 1995 Received: from metis.UUCP (metis.tripos.com [192.160.145.41]) by tripos.tripos.com (8.6.12/8.6.12) with SMTP id MAA14622 for ; Thu, 18 May 1995 12:38:11 -0500 Received: by metis.UUCP (4.0/4.7) id AA04973; Thu, 18 May 95 12:37:58 CDT From: matt@metis.tripos.com (Matt Clark) Message-Id: <9505181737.AA04973@metis.UUCP> To: chemistry@ccl.net Cc: matt@tripos.tripos.com Subject: Research on the Ebola virus Date: Thu, 18 May 95 12:37:58 EDT Do any of you know of research groups working on inhibitors for the Ebola virus? From overney@pegasus.unm.edu Thu May 18 13:52:48 1995 Received: from pegasus.unm.edu for overney@pegasus.unm.edu by www.ccl.net (8.6.10/930601.1506) id NAA24527; Thu, 18 May 1995 13:50:43 -0400 Received: by pegasus.unm.edu (Smail3.1.28.1 #7) id m0sC9ic-0000LBC; Thu, 18 May 95 11:50 MDT Date: Thu, 18 May 1995 11:50:42 -0600 (MDT) From: "gregor t. overney" To: chemistry@ccl.net cc: Gregor Overney Subject: My experience with QChem on Windows NT Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII NT and Quantum Chemistry? ------------------------- A while ago, some people showed interest in doing quantum chemistry on the Intel platform using Microsoft Windows NT. Using UNIX (DEC Alpha 3000, OSF/1) myself, I got a good impression of the following platform: Pentium 90 MHz running Windows NT 3.5 Workstation using WATCOM's 32bit FORTRAN compiler version 9.5c. Large programs (like DeFT and GAMESS) compiled without problems. For MOPAC 6, I had to make minor changes, but insignificant. A good commercial product for the NT platform is available form HyperChem as well. GTO PS: However, I am still using UNIX on larger systems and do not want to replace it with NT (even if it would become available). -------------------------------------------------------------------------- Gregor T. Overney, Ph.D. Department of Chemistry Senior Research Associate The University of New Mexico Albuquerque, NM 87131-1096 Voice: (505) 277-1665 FAX: (505) 277-2609 WWW: http://enke.unm.edu/gregor/gregor.htm -------------------------------------------------------------------------- From imcvey@Phoenix.kent.edu Thu May 18 14:07:43 1995 Received: from Phoenix.kent.edu for imcvey@Phoenix.kent.edu by www.ccl.net (8.6.10/930601.1506) id NAA24952; Thu, 18 May 1995 13:59:48 -0400 Received: by Phoenix.kent.edu (AIX 3.2/UCB 5.64/4.03) id AA82660; Thu, 18 May 1995 13:57:31 -0400 From: imcvey@Phoenix.kent.edu (McVey Iain ) Message-Id: <9505181757.AA82660@Phoenix.kent.edu> Subject: redox potentials from HOMO/LUMO To: chemistry@ccl.net Date: Thu, 18 May 1995 13:57:31 -0400 (EDT) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Content-Length: 675 Greetings All, I am about to try to generate a corelation between the HOMO and/or LUMO energies and the redox potentials for a selection of organic molecules,the selection of molecules I think I want to study are likely to be quite heterogeneous (i.e. some aromatics, aliphatics, olefins etc..) My question is: has this been done before, and do you think it will be necessary to use CI in order to produce reasonable values for the HOMO and LUMO energies All suggestions warmly welcomed If requested I will of course supply a summary Iain McVey Graduate Student Department of Chemistry Kent State University Kent, Ohio 44242 imcvey@phoenix.kent.edu From ajay@CSUA.Berkeley.EDU Thu May 18 14:52:48 1995 Received: from soda.CSUA.Berkeley.EDU for ajay@CSUA.Berkeley.EDU by www.ccl.net (8.6.10/930601.1506) id OAA26132; Thu, 18 May 1995 14:38:57 -0400 Received: (ajay@localhost) by soda.CSUA.Berkeley.EDU (8.6.11/PHILMAIL-1.11) id LAA10678; Thu, 18 May 1995 11:38:51 -0700 Date: Thu, 18 May 1995 11:38:47 -0700 From: Ajay Acharya To: chemistry@ccl.net Subject: unsubscribe Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII i lost the faq and directions for unsubscribing a long time ago; could i please unsubscribe for now, since summer vacation is upon us? ajay From bethardy@dirac.tcg.anl.gov Thu May 18 16:52:45 1995 Received: from dirac.tcg.anl.gov for bethardy@dirac.tcg.anl.gov by www.ccl.net (8.6.10/930601.1506) id QAA00645; Thu, 18 May 1995 16:44:55 -0400 Received: by dirac.tcg.anl.gov (4.1/SMI-4.1) id AA10175; Thu, 18 May 95 15:44:55 CDT Date: Thu, 18 May 95 15:44:55 CDT From: bethardy@dirac.tcg.anl.gov (Greg Bethardy) Message-Id: <9505182044.AA10175@dirac.tcg.anl.gov> To: CHEMISTRY@ccl.net Subject: random number tests Greetings, Does anybody know where I can get the FORTRAN source code for the TESTRAND program for testing pseudo random number generators (or a comparable program)? Greg Bethardy Chm Div/Argonne Nat'l Lab