From CHR17AP@TECHNION.TECHNION.AC.IL Tue Apr 5 03:55:00 1994 Received: from phem3 for CHR17AP@TECHNION.TECHNION.AC.IL by www.ccl.net (8.6.4/930601.1506) id DAA16805; Tue, 5 Apr 1994 03:36:54 -0400 Received: from TECHNION.TECHNION.AC.IL (MAILER@TECHNION) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01HASVCFYC2899EDR0@phem3.acs.ohio-state.edu>; Tue, 5 Apr 1994 03:36:40 EDT Received: from TECHNION (NJE origin CHR17AP@TECHNION) by TECHNION.TECHNION.AC.IL (LMail V1.1d/1.7f) with BSMTP id 7965; Tue, 5 Apr 1994 10:35:09 +0200 Date: Tue, 05 Apr 1994 10:33:46 +0530 (IST) From: Miri KArni Subject: Quiver for isotope effect calculations To: y Message-id: <01HASVCFYC2A99EDR0@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Hi, Can someone give me information about "Quiver" by Martin Saunders? How can I ge t it? and ehat is the price for academic institutes? Miri From kostd@bgumail.bgu.ac.il Tue Apr 5 03:58:53 1994 Received: from bgumail.bgu.ac.il for kostd@bgumail.bgu.ac.il by www.ccl.net (8.6.4/930601.1506) id DAA16700; Tue, 5 Apr 1994 03:06:52 -0400 Received: by bgumail.bgu.ac.il (5.65/DEC-Ultrix/4.3) id AA09176; Tue, 5 Apr 1994 10:04:20 +0300 Date: Tue, 5 Apr 1994 09:55:18 +0300 (IDT) From: Daniel Kost Subject: Re: CCL:Gaussian: standard disorientation To: Dawn Friedman Cc: chemistry@ccl.net, friedman@tammy.harvard.edu In-Reply-To: <9404041922.AA10025@tammy.harvard.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 4 Apr 1994, Dawn Friedman wrote: > > Does anyone remember offhand how to keep G90 et al from taking a > nearly-flat molecule and rotating it into a "standard orientation" so > that I can't see which are the pi coefficients in the aromatic ring? > I know that true symmetry does not apply, but you can still look at those > out-of-ring-plane orbitals and think about them as pi -- if you can > figure out which ones they are! If the molecule remained in the position > it was z-matrixed in (which is reflected in the first set of cartesians) > there'd be a nice set of .00000 coefficients in the px and py rows. > As it is, it's one big jumble. > > Many thanks, > Dawn > friedman@tammy.harvard.edu > > Dawn, All you need to do to keep the original Z-matrix orientation is to include the word "NOSYM" in your #-card. The payoff is that you loose whatever advantages the molecular symmetry gave you in terms of computation time. Daniel Kost From mm02191@murata.co.jp Tue Apr 5 06:55:18 1994 Received: from relay2.UU.NET for mm02191@murata.co.jp by www.ccl.net (8.6.4/930601.1506) id GAA18307; Tue, 5 Apr 1994 06:09:11 -0400 From: Received: from uucp6.UU.NET by relay2.UU.NET with SMTP (5.61/UUNET-internet-primary) id AAwkhk21462; Tue, 5 Apr 94 06:09:07 -0400 Received: from kddlab.UUCP by uucp6.UU.NET with UUCP/RMAIL ; Tue, 5 Apr 1994 06:09:18 -0400 Received: from kddfuji by kddlab.kddlabs.co.jp (5.61/6.2Junet) id AA26026; Tue, 5 Apr 94 19:06:22 +0900 Received: from omrongw.wg.omron.co.jp by kddfuji.kddlabs.co.jp (5.67+1.6W/KDD-1.02MX) id AA02767; Tue, 5 Apr 94 19:06:07 JST Received: by omrongw.wg.omron.co.jp (8.6.8+2.4Wb/2.8Wb-omrongw) id TAA06086; Tue, 5 Apr 1994 19:02:12 +0900 Received: by hqbob0.murata.co.jp (5.57/6.4J.6-murata1) id AA05179; Tue, 5 Apr 94 18:55:58 +0900 Received: by murata.co.jp (5.65/DEC-Ultrix/4.3) id AA01103; Tue, 5 Apr 1994 18:56:53 +1000 Message-Id: <9404050856.AA01103@murata.co.jp> To: chemistry@ccl.net Subject: Car-Parrinello MD program is now available. Date: Tue, 05 Apr 94 18:56:52 +1000 X-Mts: smtp Dear Netters: Some months ago jkshin@radon.sait.samsung.co.kr asked the net: > I am now trying to do first-principles Molecular Dynamics > Simulations(R. Car, M. Parrinello, Phys. Rev. Lett.,55,2471(1985)) > involved some metallic system, but I don't have enough time to program > the whole. So could anyone provide me some template code for it or > give me a hint so that I can find that pgm. > Any kinds of answer will be so much helpful to me. We, Computational Physics Working Group of "Computer Aided Materials and Molecular Design" Forum, have donated a Car-Parrinello MD program "CAMP Atami" to JCPE, hoping this may be useful for the people in computational physics/chemistry world. "CAMP Atami" is now available from JCPE. Please contact to JCPE (not to me!) to purchase the program. Programing Language is FORTRAN77. It is working on various UNIX machines, SUN, IRIS, NEWS, IBM, TITAN, HP, ALLIANT, CRAY, SX etc. Program No.: P089 Program Name: CAMP Atami (ver.1.0) Medium : 3.5" 2DD DOS format. (tar + compress + uuencoded) Fee : 2,500 yen. ($1 \approx 100 yen) Including (Japanese, sorry) Manual. Purchasing information from JCPE Newsletter: | JCPE: | JCPE Office, c/o Japan Association for International Chemical | Information(JAICI), Nakai Bldg., 6-25-4 Honkomagome, Bunkyo-ku, | Tokyo 113 JAPAN | | Tel: +81-3-5978-3622 | Fax: +81-3-5978-3600 | |2. Purchase | Catalog is included in every issue of JCPE Newsletter. Specify | number and title of the program and include fee in international | money order or any other exchangeable note to the above address. | We send programs only in the same type of medium as received | from the author. One does not have to be a member of JCPE | when placing the order of purchase. Enjoy! | K. Nishida | Tenjin, Nagaokakyo, Kyoto 617 JAPAN | | research engineer | phone: +81-75-951-9111 | | Research & Develop Div. | facsimile: +81-75-956-6259 | | Murata Mfg., Co. Ltd. | JUNET: mm02191@murata.co.jp | From AJS1@phx.cam.ac.uk Tue Apr 5 07:55:06 1994 Received: from ppsw2.cam.ac.uk for AJS1@phx.cam.ac.uk by www.ccl.net (8.6.4/930601.1506) id GAA18519; Tue, 5 Apr 1994 06:58:30 -0400 Received: from fandango.ch.cam.ac.uk by ppsw2.cam.ac.uk with SMTP-CAM (PP-6.0) as ppsw.cam.ac.uk id <22146-0@ppsw2.cam.ac.uk>; Tue, 5 Apr 1994 11:58:12 +0100 Received: by fandango.ch.cam.ac.uk (920330.SGI/MDTG-Vevision: 1.3 fandango.ch.cam.ac.uk) id AA12471; Tue, 5 Apr 94 11:55:38 +0100 From: Anthony Stone Message-Id: <9404051055.AA12471@fandango.ch.cam.ac.uk> Subject: Distributed multipoles To: CHEMISTRY@ccl.net Date: Tue, 5 Apr 1994 11:55:37 +0000 (BST) X-Mailer: ELM [version 2.4 PL13] Content-Type: text Content-Length: 935 Without wishing to start a flame war, I would like to point out that it is not strictly correct to say that Sokalski's CAMM are `numerically equivalent' to the results of Distributed Multipole Analysis. Nor does Mark Spackman (in JCP (1986) 85, 6587) say they are; he merely observes that they give similar (but not the same) results for HF dimer. In fact CAMM are derived using a Mulliken-type division of the primitive moments between the sites. DMA uses a different method which leads to more satisfactory convergence properties, as explained in Molec. Phys. (1985) 56, 1065. The Distributed Multipole Analysis procedure is included in the CADPAC program, which is available from Roger Amos (rda@theor.ch.cam.ac.uk). Anthony Stone University Chemical Laboratory, Internet: ajs1@phx.cam.ac.uk Lensfield Road, Phone: +44 223 336375 Cambridge CB2 1EW Fax: +44 223 336362 From Patrick.Bultinck@rug.ac.be Tue Apr 5 08:55:03 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.4/930601.1506) id IAA19133; Tue, 5 Apr 1994 08:31:12 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA15451 (5.67b/IDA-1.5 for ); Tue, 5 Apr 1994 14:30:43 +0200 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA15403; Tue, 5 Apr 94 14:27:58 +0200 Date: Tue, 5 Apr 1994 14:27:57 +0200 (MET DST) From: Patrick Bultinck Subject: Summary on C-programs To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 1588 Dear Net-people, This message is the result of people asking me for the different reactions I got on my question about C programs in Quantum chemistry. As I believe that the number of people that go through the trouble of sending me a message is only a fraction of the number interested I will summarize some of the reactions here. E. Lewars refers to the semiempirical module of the SPARTAN package, written by Prof. Bill Pietro (York Univ., Ontario). The program is sold by Wavefunction Inc. (jle@world). Some time in the near future the Comp. Chem. List. will receive a message by D.J. Heisterberg informing us on the excistence of an atomic HF program written in C++. As you see, responses weren't very numerous. Greetings, |-----------------------------------------------------------------------| | C-C Patrick Bultinck | | / \ Dept. Physical & Inorganic Chemistry | | C-O O-C Section Quantum Chemistry | | | | University of Ghent | | C-O O-C Krijgslaan 281 (S-3) | | \ / 9000 Gent | | C-C Belgium | | Tel. Int'l code/32/9/264.44.44 | | Fax. Int'l code/32/9/264.49.83 | | E-mail : Patrick.Bultinck@rug.ac.be | | | |-----------------------------------------------------------------------| From JKONG@ac.dal.ca Tue Apr 5 11:55:40 1994 Received: from SYSWRK.UCIS.DAL.CA for JKONG@ac.dal.ca by www.ccl.net (8.6.4/930601.1506) id LAA21140; Tue, 5 Apr 1994 11:49:24 -0400 Received: from AC.Dal.Ca by SYSWRK.UCIS.DAL.CA (PMDF V4.2-14 #2545) id <01HATEN35UPC004W7Z@SYSWRK.UCIS.DAL.CA>; Tue, 5 Apr 1994 12:49:03 -0400 Received: from AC.DAL.CA by AC.DAL.CA (PMDF V4.2-14 #2545) id <01HATED83YV400BW3K@AC.DAL.CA>; Tue, 5 Apr 1994 12:48:32 -0400 Date: Tue, 05 Apr 1994 12:48:31 -0400 From: JING KONG Subject: HSITE To: chemistry@ccl.net Message-id: <01HATED85B3600BW3K@AC.DAL.CA> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear netters, Do any people know how to get HSITE from Cambridge, UK? The reference is: "Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces" in Proc. R. Soc. Lond. B, Vol 236, pp101-13(1989), by D.J. Danziger and P.M. Dean. Actually, I would realy appreciate any references related to the subject as indicated in the titile. Thank you in advance! Jing From lim@rani.chem.yale.edu Tue Apr 5 12:55:11 1994 Received: from rani.chem.yale.edu for lim@rani.chem.yale.edu by www.ccl.net (8.6.4/930601.1506) id LAA21334; Tue, 5 Apr 1994 11:58:10 -0400 Received: by rani.chem.yale.edu; Tue, 5 Apr 94 11:57:37 -0400 From: Dongchul Lim Message-Id: <9404051557.AA05016@rani.chem.yale.edu> Subject: Re: CCL:PostScript Command to Image To: chemistry@ccl.net (Computational Chemistry) Date: Tue, 5 Apr 94 11:57:37 EDT In-Reply-To: ; from "Dr. Walter J. Stevens" at Apr 4, 94 6:16 pm X-Mailer: ELM [version 2.3 PL11] Dr. Walter J. Stevens writes: > > > Dear Netters, > Has anyone been successful in converting > PostScript command files into PostScript image > files. We want to get some molecular structure > drawings into PhotoShop and need encapsulated > PostScript image files. > It seems you need 'pstoepsi' which in turn needs 'PBMPLUS' and either 'ghostscript' or 'OpenWindows'. Use 'archie' to locate these programs. -D From mwitten@chpc.utexas.edu Tue Apr 5 15:55:07 1994 Received: from morpheus for mwitten@chpc.utexas.edu by www.ccl.net (8.6.4/930601.1506) id PAA24230; Tue, 5 Apr 1994 15:32:07 -0400 From: Received: by morpheus (5.0/SMI-4.1) id AA07629; Tue, 5 Apr 1994 14:32:05 +0600 Date: Tue, 5 Apr 1994 14:32:05 +0600 Message-Id: <9404051932.AA07629@morpheus> To: CHEMISTRY@ccl.net Subject: COMPMED 94 FINAL SCHEDULE Content-Length: 1374 FINAL PROGRAM ANNOUNCEMENT FIRST WORLD CONGRESS ON COMPUTATIONAL MEDICINE AND PUBLIC HEALTH 24-28 April 1994 Hyatt on the Lake, Austin, Texas The final program for the First World Congress On Computational Medicine and Public Health has now been set. Over 200 speakers will be presenting work in a variety of applications areas related to medicine and public health. Registration is still open for attendees. Registration details and/or a copy of the schedule at a glance, schedule-in-detail may be requested by sending an email request to compmed94@chpc.utexas.edu or by calling 512-471-2472 or by faxing 512-471-2445 There is no ftp form of the conference schedule due to the size of the file. We will be happy to fax/send a copy to anyone who requests it. The conference proceedings will appear as a series of volumes published by World Scientific. If you are interested in possibly submitting a paper for the proceedings, please contact mwitten@chpc.utexas.edu or call 512-471-2457 The overwhelming response to this congress has already justified having a second world congress in the future. The tentative schedule is to have in in 3 years. If you are interested in participating at the 2nd World Congress On Computational Medicine and Public Health, please contact Dr. Matthew Witten Congress Chair mwitten@chpc.utexas.edu From mckee@chem.auburn.edu Tue Apr 5 17:57:22 1994 Received: from DUCVAX.AUBURN.EDU for mckee@chem.auburn.edu by www.ccl.net (8.6.4/930601.1506) id RAA26190; Tue, 5 Apr 1994 17:24:01 -0400 From: Received: from chem.auburn.edu (mckee.chem.auburn.edu) by DUCVAX.AUBURN.EDU (PMDF #12431) id <01HATM5OFS28002WTA@DUCVAX.AUBURN.EDU>; Tue, 5 Apr 1994 16:23 CST Received: by chem.auburn.edu (5.0/SMI-SVR4) id AA23809; Tue, 5 Apr 1994 16:19:17 +0600 Date: Tue, 5 Apr 1994 16:19:17 +0600 Subject: Di'ffuse or not Di'ffuse? To: CHEMISTRY@ccl.net Message-id: <9404052119.AA23809@chem.auburn.edu> X-Sun-Charset: US-ASCII content-length: 1157 I have a question I would like to pose. I am interested in calculations on the three reactions below. (1) O + 2e -> O(-2) EA is endothermic by 6.6 eV. (2) SO3 + 2e -> SO3(-2) EA is endothermic by 1.4 eV. (3) SO4 + 2e -> SO4(-2) EA is exothermic by 2.1 eV. My question is: Under what conditions will a basis set give unrealistic results for a dianon? If the HOMO is positive, does that mean traditional SCF procedures are suspect? Otherwise, a lower energy solution would result if a pair of electrons were promoted from the highest valence occupied MO to a very diffuse orbital. In this regard, note that Boldyrev and Simon (JPC, 1994, 98, 2298) used 6-311+G* to describe SO4(-2). They found that the electron in SO4(-2) is UNBOUND with respect to SO4(-) + e but they stated that the HOMO of SO4(-2) was negative. Also, Guerra (CPL, 1992, 197, 205) pointed out that using diffuse functions to describe the trimethylenemethane dianion gave an unreliable description. He showed that reliable results could be obtained by leaving out the diffuse function (6-311G). Michael McKee, Department of Chemistry, Auburn University mckee@chem.auburn.edu From ilya@lisboa.ks.uiuc.edu Tue Apr 5 23:55:12 1994 Received: from lisboa.ks.uiuc.edu for ilya@lisboa.ks.uiuc.edu by www.ccl.net (8.6.4/930601.1506) id XAA28900; Tue, 5 Apr 1994 23:01:50 -0400 Received: by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M) id AA15472; Tue, 5 Apr 94 22:01:51 -0500 Date: Tue, 5 Apr 94 22:01:51 -0500 From: Ilya Logunov Message-Id: <9404060301.AA15472@lisboa.ks.uiuc.edu> Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: CHEMISTRY@ccl.net Subject: Matrix element I need to compute matrix element . I am wondering which quantum chemical program has such an option. Thank you in advance. ********************************************************* Ilya Logunov Theoretical Biophysics Group Department of Chemistry and Beckman Institute University of Illinois at U-C ilya@lisboa.ks.uiuc.edu *********************************************************