From chem8@unix.york.ac.uk Tue Apr 30 04:49:58 1996 Received: from lendal.york.ac.uk for chem8@unix.york.ac.uk by www.ccl.net (8.7.1/950822.1) id EAA18597; Tue, 30 Apr 1996 04:47:28 -0400 (EDT) Received: from ebor.york.ac.uk by lendal.york.ac.uk with SMTP (PP); Tue, 30 Apr 1996 09:44:29 +0100 Received: by ebor.york.ac.uk (950511.SGI.8.6.12.PATCH526/940406.SGI) id JAA00890; Tue, 30 Apr 1996 09:45:12 +0100 Date: Tue, 30 Apr 1996 09:45:12 +0100 (BST) From: John Waite To: chemistry@www.ccl.net Subject: Help, MacFortran II Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Mac-Netters, I have recently installed the Apple MacFortran II compiler, version 3.4. When compiling a chemistry code, of 35000 lines, I get the following error: ### MPW Shell - Macintosh HD:MPW:Tools:f77compiler aborted. Unable to swap in Shell segment. ### MPW Shell - Execution of F77 terminated. Any ideas how to overcome this? Hopefully, John Dr. John Waite, e-mail: chem8@york.ac.uk or The National Hellenic Research Foundation, rosen@cyclades.nrcps.ariadne-t.gr Organic and Pharaceutical Institute, phone: ++30-1-7238958 (direct) Vas. Konstantinou 48, phone: ++30-1-7247913(secrtry. Mary) Athens 116-35, fax: ++30-1-7247913 Greece or NCRS "Democritos", phone: ++30-1-6513112-5 X219 c/o Dr. G.Kordas, e-mail john@john.nrcps.ariadne-t.gr Material Science Institute, Aghia Paraskevi, Attikis, Athens 153-10, Greece From marianna@treebeard.ciam.unibo.it Tue Apr 30 06:49:53 1996 Received: from treebeard.ciam.unibo.it for marianna@treebeard.ciam.unibo.it by www.ccl.net (8.7.1/950822.1) id GAA19365; Tue, 30 Apr 1996 06:11:34 -0400 (EDT) Received: by treebeard.ciam.unibo.it (AIX 3.2/UCB 5.64/4.03) id AA11495; Tue, 30 Apr 1996 12:12:00 +0100 Date: Tue, 30 Apr 1996 12:12:00 +0100 From: marianna@treebeard.ciam.unibo.it (Marianna Fanti) Message-Id: <9604301112.AA11495@treebeard.ciam.unibo.it> To: CHEMISTRY@www.ccl.net Subject: Summary: non-commercial ZINDO Dear netters - Thanks to all who responded. The answers didn't solve my problem but gave some interesting tip. The original query was about where to find a non-commercial version of ZINDO (Zerner's program) supporting more than 60 atoms and 210 atomic orbitals Here is a summary of answers: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Marianna, Try 'Argus' from Mark Thompson at Batelle Pacific Northwest Labs' Environmental Molecular Sciences Laboratory. His e-mail address is ma_thompson@pnl.gov ----------------------------------------------------------------- Paul Soper All the usual disclaimers apply DuPont Central Research soperpd@esvax.dnet.dupont.com P.O. Box 80328 Tel (302)-695-1757 Wilmington, DE 19880-0328 FAX (302)-695-2112 ----------------------------------------------------------------- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Sorry I can't answer your question. However, I would like to know where to get the older (and limited number of atoms) program you refer to. Thanks Kimberley Cousins Department of Chemistry California State University, San Bernardino 5500 University Parkway San Bernardino, CA 92407 (909)880-5391 kcousins@wiley.csusb.edu %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Dear Marianna, Did you get any useful replies to your question about non-commercial versions of ZINDO? I am interested in versions which support transition metals and d orbitals. Cheers, Dave ------------------------------------------------------------------------ Dr. David W. Price, Tel: +44 (0)1734 875123 extn 7415 Department of Chemistry, Fax: +44 (0)1734 311610 University of Reading, e-mail: d.w.price@reading.ac.uk Whiteknights, W.W.W.: READING HTTP://www.chem.rdg.ac.uk/g50/mmrg/dave/dave.html RG6 2AD U.K. ------------------------------------------------------------------------ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Dear Dr. Fanti, Some months ago I have sent a mail to the CCL in which I wanted to know where one can obtain ZINDO. But only the commercial versions seem to be available on the net, e.g. from CAChe Scientific (Oxford Molecular Group) or Biosym /MSI. I also have received an adress of a vendor in Germany: Dr. Peter Sorantin Biosym/Molecular Simulations - MOVING AHEAD TOGETHER Schatzbogen 54 D-81829 Muenchen Tel: +49(89)42 93 22 Fax: +49(89)42 81 50 e.mail: ps%biosym@germany.eu.net Web-Pages: http://www.biosym.com/ I also have contacted Dr. Zerner directly. He told me that he has stopped distributing ZINDO noncommercially be email because the interest in this program was so high that it has been too much work. So BIOSYM sells the program now. It is available either with a graphical user interface or as a standalone program. I do not know about their licensing fees and whether one can get the source code or only binary versions for different computers. So far I have nothing heard of a recent noncommercial version of ZINDO, unfortunately. Such a program would have been very useful for the calculation of starting geometries for my ab initio calculations. Here in Darmstadt we have an CNDO/INDO program which has been written by Prof. M.C. Boehm. It contains INDO parameters for all 3d transition metals and the main group elements of the first, second and third row. The fourth row main group elements can be calulated with CNDO and CNDO/2. The parameters are good for optical spectra (UV/VIS,PE) and ESR simulations, but the geometries optimized with this program contain bonds which are typically 10 % too long. This program is noncommercially available as Fortran 77 source code. It can be easily tuned for different system sizes. If you are interested, please contact Prof. Boehm. His email address is: boehm@pc07.pc.chemie.th-darmstadt.de Yours sincerely, Joachim Schulte (jo@spektrum5.pc.chemie.th-darmstadt.de) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Hi Marianna. Zerner's Intermediate Neglect of Differential Overlap (ZINDO) ZINDO is a semi-empirical computational chemistry software developed over more than 20 years in Mike Zerner's research group. ZINDO has been distributed for many years to numerous industrial and academic sites. ZINDO is now distributed and maintained by Biosym, Inc. For details on how to obtain a copy of ZINDO contact Biosym, or send e-mail to zindo@qtp.ufl.edu . It came from this place: http://www.qtp.ufl.edu/zindo.html Good luck. deborah -- Deborah J. Hankinson aka deborah@chemsun.chem.umn.edu University of Minnesota Department of Chemistry; 626-2287 (281 Kolthoff) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% That's all. I've omitted all the e-mails asking for a summary and similar stuffs. Bye, Marianna =========================================================================== = - Dr. Marianna Fanti = = (__) ____ - Chemistry Department "G. Ciamician" = = (oo)/ \/~` - University of Bologna = = U (__)_____|| - via F. Selmi n. 2, 40100 Bologna U U U = = \|/ || W|| - marianna@treebeard.ciam.unibo.it \|/ \|/ \|/ = =========================================================================== PS. The drawing has been made by Andreas Ehlers, Amsterdam From WATOC96@vms.huji.ac.il Tue Apr 30 09:49:55 1996 Received: from VMS.HUJI.AC.IL for WATOC96@vms.huji.ac.il by www.ccl.net (8.7.1/950822.1) id JAA21642; Tue, 30 Apr 1996 09:30:47 -0400 (EDT) Received: by HUJIVMS (HUyMail-V7b); Tue, 30 Apr 96 16:30:53 +0200 Received: by HUJIVMS (HUyMail-V7b); Tue, 30 Apr 96 16:23:22 +0200 Date: Tue, 30 Apr 96 16:22 +0200 Message-id: <30040096162225@HUJIVMS> From: To: amber@cgl.ucsf.edu, anneal@chaco.com, c2-l@msi.com, CAChe@pacificu.edu, charmm-bbs@emperor.harvard.edu, chem-comp@mailbase.ac.uk, watoc@ic.ac.uk, chemistry@www.ccl.net, chem-mod@mailbase.ac.uk, dibug@comp.bioz.unibas.ch, hyperchem@hyper.com, isisforum-l@mdli.com, pmd@cumbnd.bioc.columbia.edu, quanta-l@msi.com, sybyl@extreme.chem.rpi.edu, anchodd@cc.utas.edu.au, mmodlist@chem.iupui.edu MIME-version: 1.0 Content-type: Text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: WATOC96 Message from the President Call for Scientific Contributions to WATOC '96 The extended May 15 deadline for the submission of abstracts of papers to be presented at the WATOC World Congress in Jersulalem approaches. The Scientific Contributions of the participants in the many areas represented in the Congress will augment the already rich program of Plenary and Invited lectures signifiantly. Your participation in WATOC '96 will be rewarded by exceptional science as well as magnificent culture and history. I look forward to welcoming you in Jerusalem in July. Paul Schleyer President, WATOC _______________________________________________________________ Prof. Amiram Goldblum Chairman of WATOC '96 Phone 972-2-758701 Hebrew University of Jerusalem FAX 972-2-410740 School of Pharmacy email watoc96@vms.huji.ac.il Jerusalem 91120 ISRAEL ________________________________________________________________ From anthony.debellis@ustc.MHS.CIBA.COM Tue Apr 30 11:50:09 1996 Received: from chsun.eunet.ch for anthony.debellis@ustc.MHS.CIBA.COM by www.ccl.net (8.7.1/950822.1) id KAA23193; Tue, 30 Apr 1996 10:56:19 -0400 (EDT) Received: from Ciba-GW.CHBS.CIBA.COM by chsun.eunet.ch (8.6.10/1.34) id QAA22885; Tue, 30 Apr 1996 16:55:50 +0200 Received: from Central.CHBS.CIBA.COM by Ciba-GW.CHBS.CIBA.COM (4.1/Ciba2.0-R1.0) id AA28171; Tue, 30 Apr 96 16:56:11 +0200 Received: from mta1.is.chbs by Central.CHBS.CIBA.COM id AA07394; Tue, 30 Apr 1996 16:55:52 +0200 (5.65c8/Ciba2.0-C1.1) Received: by mta1.is.chbs (5.65v3.2/DEC-Ultrix/4.3) id AA28133; Tue, 30 Apr 1996 16:54:38 +0200 X400-Received: by /PRMD=CIBA/ADMD=ATTMAIL/C=CH/; converted ((1) (0) (10021) (7) (1) (0) (1), (1) (0) (10021) (7) (1) (0) (6)); Relayed; 30 Apr 1996 10:56:58 +0500 X400-Received: by mta chbs-mta1 in /PRMD=ciba/ADMD=attmail/C=ch/; converted ((1) (0) (10021) (7) (1) (0) (1), (1) (0) (10021) (7) (1) (0) (6)); Relayed; 30 Apr 1996 14:54:32 +0000 Date: 30 Apr 1996 14:54:32 +0000 X400-Originator: anthony.debellis@usgr-msm3.ustc.mhs.ciba.com X400-Recipients: non-disclosure:; X400-Mts-Identifier: [/PRMD=CIBA/ADMD=ATTMAIL/C=CH/;960430055658] From: "Debellis,Anthony MSM TCAD US" To: "'Comp Chem List Post'" Subject: G1 Calculation on Hydroxylamine Importance: normal Autoforwarded: FALSE Message-Id: <"000288AA.MAI*/PN=anthony.debellis/OU=usgr-msm3/OU=ustc/O=ciba/PRMD=CIBA/ADMD=ATTMAIL/C=CH/"@MHS> Mime-Version: 1.0 Content-Identifier: CSI NC V3.0 X400-Content-Type: P2-1988 (22) Priority: normal Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: binary Heinz Schiffer wrote: >Hi all, > >I am looking for experimentally measured bond dissociation energies of the >O-R bond in R2NO-R compounds with R=H or R=CH3. I want to study larger >systems with this structural unit and therefore want to to find out the best >( price/performance ) ab initio ( ROHF, UHF, MP2 ) or density functional >method ( LSDA and also non-local ones like B-VWN, B-LYP, B-P, B3-LYP ) for >these systems. I will post a summary to the list. I wasn't able to find any >useful references in our library, so I would be very grateful to anyone of >the community, who can help me out. > >Heinz > >------------------------------------------------------- >Dr. Heinz Schiffer 65926 Frankfurt am Main >Hoechst AG Phone ++49-69-305-2330 >Scientific Computing Fax ++49-69-305-81162 > >Email : schiffer@wia.hoechst-ag.d400.de > schiffer@msmwia.hoechst.hoechst-ag.d400.de ---------------------------------------------------------------------------- --- Hello Heinz, I don't have any experimental references but Ken Wiberg at Yale did calculations at the G1 level on H2NX compounds which includes hydroxylamine. The reference is J.Phys.Chem. 1992, 96, 5800-5803. If you find experimental references, I would be interested. Anthony DeBellis Ciba anthony.debellis@ustc.mhs.ciba.com -----------------------