From chemistry-request@server.ccl.net Thu Sep 23 03:07:54 1999 Received: from mail1.rrz.Uni-Koeln.DE (mail1.rrz.Uni-Koeln.DE [134.95.100.208]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA30674 for ; Thu, 23 Sep 1999 03:07:52 -0400 Received: from campfire.rrz.Uni-Koeln.DE (IDENT:6155@campfire.rrz.Uni-Koeln.DE [134.95.19.27]) by mail1.rrz.Uni-Koeln.DE (8.9.1a/8.9.1) with ESMTP id JAA22549 for ; Thu, 23 Sep 1999 09:02:57 +0200 (MET DST) Received: from localhost (acp94@localhost) by campfire.rrz.Uni-Koeln.DE (8.9.1a/8.9.1) with SMTP id JAA06930 for ; Thu, 23 Sep 1999 09:02:55 +0200 (MET DST) X-Authentication-Warning: campfire.rrz.Uni-Koeln.DE: acp94 owned process doing -bs Date: Thu, 23 Sep 1999 09:02:54 +0200 (MET DST) From: Oliver Kroehl To: chemistry@ccl.net Subject: 2-Indanone/crystal structure??? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, in the last weeks I spend a lot of time for searching literature about the crystal structure of 2-indanone [CAS: 615-13-4], but I did not find an answer. So: Does anybody know something about the CRYSTAL STRUCTURE of this small and nice molecule (parameters, space group, exp. and theoretical data,...) ? Thank you very much. Best regards Oliver *** Dipl. Chem. Oliver Kroehl *** *** Universitaet zu Koeln * Institut fuer Physikalische Chemie *** *** Luxemburger Strasse 116 * 50939 Koeln * Germany *** *** Phon: (0049) 221 4702494 * Fax: (0049) 221 4705144 *** *** E-Mail: acp94@rrz.uni-koeln.de *** From chemistry-request@server.ccl.net Wed Sep 22 23:42:09 1999 Received: from chem.idbsu.edu (chem10.idbsu.edu [132.178.136.31]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA29867 for ; Wed, 22 Sep 1999 23:42:08 -0400 Received: from oemcomputer ([132.178.4.30]) by chem.idbsu.edu (8.8.5/8.8.5) with SMTP id UAA15616 for ; Wed, 22 Sep 1999 20:49:10 -0600 From: "Benny Moritz" To: Subject: Freezing Bond Angles Date: Wed, 22 Sep 1999 21:37:36 -0700 Message-ID: Dear Netters, I have recently been working on perfluoro-2-azopropene (CF3-N=CF2) trying to locate a transition state about the N=CF2 bond. I'm having trouble freezing the angle made by the C-N=C bond trying to keep it at 120 degrees. I've been setting the value of the angle in the Z-Matrix as a value and not a variable, but when optimized Gaussian 98 treats it as a variable. Is there anyway that I can restrict this angle from moving? Ben Moritz bmoritz@chem.boisestate.edu From chemistry-request@server.ccl.net Thu Sep 23 01:36:29 1999 Received: from fen.bilkent.edu.tr (leo.fen.bilkent.edu.tr [139.179.97.92]) by server.ccl.net (8.8.7/8.8.7) with SMTP id BAA30372 for ; Thu, 23 Sep 1999 01:36:22 -0400 Received: from pinar.fen.bilkent.edu.tr by fen.bilkent.edu.tr (5.65c/1.4IDA) id AA12314; Thu, 23 Sep 1999 08:38:16 +0400 Received: by pinar.fen.bilkent.edu.tr (SMI-8.6/SMI-SVR4) id IAA11240; Thu, 23 Sep 1999 08:36:28 +0300 Date: Thu, 23 Sep 1999 05:36:12 +0000 (GMT) From: Ulrike Salzner To: ccl Subject: viewing running G98W jobs: summary Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi everybody, here is a summary of the answers to my question whether there is a way view the output file of a running G98W job: I received many replies. Thanks to everybody who responded. The answer to the principle question seems to be no. The original file can not be opened. I did not find out why I could open the G94W outputs (at least most of the time). But there is a very simple way around the problem - making a copy of the file, which is permitted by windows, and view the copy. This was suggested in about 90% of the replies, including Doug Fox's. Several people suggested other fixes and these answers are: > From puchta@gwup.org Wed Sep 22 18:09:29 1999 Sehr geehrte Frau Dr. Salzner Eine aus meiner Sicht sehr gute Loesung ist Makexyz f=FCr DOS/Windows.=20 Fuer mich hat sich als sehr hilfreich erwiesen, die aktuelle Version des=20 von Dr. Nico v. Eikema Hommes geschriebenen und frei von seiner Homepage=20 herunterladbaren makexyz.f unter Dos/Windows zu kompilieren und dann in der DOS-Box aufzurufen, ganz wie unter Unix.=20 Dieses Vorgehen ist ohne Probleme auch bei laufenden Jobs moeglich. Wenn sie moechten kann ich Ihnen gerne das exe-File mailen. Viele Gr=FC=DFe aus Erlangen Ralph Puchta=20 > From cyrillo@ifi.unicamp.br Wed Sep 22 19:45:53 1999 You can try a program I developed, it may work: http://www.ifi.unicamp.br/gsonm/logviewer If it works, please inform ccl list, ok? Best wishes, Marcio. > From mdb@chem.ucla.edu Wed Sep 22 20:12:25 1999 From: "Michael D. Bartberger" Hi Ulrike: You might try opening a DOS prompt in Windows, going into the directory which contains the output for the running job, and copying the output file into a temporary file and then viewing that. For example, C:\WINDOWS> cd \myjobdir C:\MYJOBDIR> copy myjob.out xx.out Where myjob.out is the file that Windows says is in use, and xx.out is the copy. You should be able to use the copy. Good luck, -Michael +-----------------------------------------------------------------+ | Michael D. Bartberger, Ph.D. | | NIH Postdoctoral Fellow TEL: 310.206.0553 | | Department of Chemistry and Biochemistry FAX: 310.206.1843 | | University of California, Los Angeles | | Los Angeles, California 90095-1569 mdb@chem.ucla.edu | +-----------------------------------------------------------------+ =================================================================== Dr. Ulrike Salzner Department of Chemistry Tel.: (312) 290-2122 Bilkent University Fax.: (312) 266-5097 06533 Bilkent, Ankara e-mail: salzner@fen.bilkent.edu.tr Turkey ==================================================================== From chemistry-request@server.ccl.net Thu Sep 23 10:33:20 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA00867 for ; Thu, 23 Sep 1999 10:33:19 -0400 Received: from rrzs2.rz.uni-regensburg.de (rrzs2.rz.uni-regensburg.de [132.199.1.2]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id KAA12076 for ; Thu, 23 Sep 1999 10:28:12 -0400 (EDT) Received: from rchs4.chemie.uni-regensburg.de (rchs4.chemie.uni-regensburg.de [132.199.48.4]) by rrzs2.rz.uni-regensburg.de (8.8.8/8.8.8) with SMTP id QAA17190; Thu, 23 Sep 1999 16:28:02 +0200 (MET DST) Date: Thu, 23 Sep 1999 16:32:01 +0200 (MET DST) From: Herbert Homeier t4720 X-Sender: hoh05008@rchs4 To: molecular-dynamics-news@mailbase.ac.uk, CHEMISTRY@ccl.net Subject: Re: 1999, 11: (*Internet*) Electronic Computational Chemistry Conference (ECCC6) In-Reply-To: <9909120602.AA16356@rchs4.chemie.uni-regensburg.de> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleagues, As some of you may have already noted, there have been severe hardware problems for some days on the server that runs the ECCC6. I apologize for all inconveniences caused by this. The problems have been fixed and I hope that all is running smoothly during the conference. Best regards Herbert Homeier On Sun, 12 Sep 1999, Herbert Homeier t4720 wrote: > Dear Colleagues, > > this is just a reminder that the deadline (September 26) > for submitting abstracts is approaching. Also, I would like > to encourage you to test the interface. > > Best regards > > Herbert Homeier > > > > > We wish to announce the upcoming Sixth Electronic Computational > > Chemistry Conference (ECCC6). This annual conference covers any and all > > areas of computational chemistry, making use of the Internet as the > > medium for conducting all phases of the conference. This conference > > continues our efforts to explore the use of the internet as a means for > > exchanging chemical information and promoting collaborative efforts > > across the globe. Especially welcome for ECCC6 are contributions that > > illustrate the use of the internet for teaching chemistry. > > > > As was true for the previous ECCCs, ECCC6 will be held exclusively > > through the World-Wide Web. The conference homepage is > > > > http://www.chemie.uni-regensburg.de/ECCC6/ > > > > There will be a new interface to the conference > > that already now can be tested via the conference homepage. > > > > The conference will take place November 1-30, 1999. We invite everyone > > > to participate in this conference. As before, there will be no > > registration fees - the conference is open to all! > > > > Dates of Interest > > > > September 26, 1999 - Abstracts of Papers due > > October 24, 1999 - Final Papers and Posters due > > November 1, 1999 - Conference Begins > > November 30, 1999 - Conference Ends > > > > For more information and instructions, see the conference homepage: > > > > http://www.chemie.uni-regensburg.de/ECCC6/ > > > > Please accept my apologies if you receive multiple copies of the > > announcement - we are trying to attract as wide an audience as possible > > and therefore are sending this message to a number of lists. > > > > Thanks, > > > > Herbert Homeier > > On behalf of the ECCC6 Scientific Organizing Committee > > > > > > > > > > > -- > Priv.-Doz. Dr. Herbert H. H. Homeier > Institut fuer Physikalische und Theoretische Chemie > Universitaet Regensburg, D-93040 Regensburg, Germany > Phone: +49-941-943 4720 FAX: +49-941-943 4719 > email: herbert.homeier@na-net.ornl.gov > WWW: http://www.chemie.uni-regensburg.de/~hoh05008 > PGP public key: http://www.chemie.uni-regensburg.de/~hoh05008/pubring.pgp From chemistry-request@server.ccl.net Thu Sep 23 10:51:17 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA00973 for ; Thu, 23 Sep 1999 10:51:11 -0400 Received: from hecky.acns.nwu.edu (hecky.acns.nwu.edu [129.105.16.51]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id KAA12581 for ; Thu, 23 Sep 1999 10:46:10 -0400 (EDT) Received: (from mailnull@localhost) by hecky.acns.nwu.edu (8.8.7/8.8.7) id JAA18165; Thu, 23 Sep 1999 09:45:45 -0500 (CDT) Received: from flood.chem.nwu.edu(129.105.14.120) by hecky.acns.nwu.edu via smap (V2.0) id xma017838; Thu, 23 Sep 99 09:45:04 -0500 From: "Fredrick C. Hagemeister" To: "Spectroscopy Group - List" , "Molecular Dynamics News - List" , "CCL" , "High Resolution Infrared Spectroscopy - List" , Subject: Is there any Turbo-MCS software for Spectroscopy? Date: Thu, 23 Sep 1999 09:44:50 -0500 Message-ID: <000101bf05d2$30d37a20$780e6981@chem.nwu.edu> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 I wish to use an EG&G Ortec Turbo MCS (model 914) to record selected mass channels versus a time (summed average of laser shots) while tuning a dye laser. Has anyone written such code for gating on selected mass channels for spectroscopic data acquisition? Thank you in advance. * Fredrick (Fred) C. Hagemeister * Dept. of Chemistry * Northwestern University * Technological Institute * 2145 Sheridan Road * Evanston, IL 60208-3113 * phone: (847)467-2340 * FAX: (847)491-7713 * home: (847)509-7895 * email: fredhag@nwu.edu From chemistry-request@server.ccl.net Thu Sep 23 10:53:50 1999 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA00986 for ; Thu, 23 Sep 1999 10:52:47 -0400 Received: from chemie.uni-marburg.de (pc15142.Chemie.Uni-Marburg.DE [137.248.151.103]) by sg1503.chemie.uni-marburg.de (8.9.3/8.9.2/schn) with ESMTP id QAA02180; Thu, 23 Sep 1999 16:38:54 +0200 (MEST) Message-ID: <37EA3B65.144DB9EC@chemie.uni-marburg.de> Date: Thu, 23 Sep 1999 16:38:29 +0200 From: Jamal Uddin X-Mailer: Mozilla 4.51 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: Benny Moritz CC: chemistry@ccl.net Subject: Re: CCL:Freezing Bond Angles References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Morits, You have to specify opt=Z-Matrix in the command line and in the geometry section you have to specify frozen angle as a constant. Cheers, Jamal Uddin Benny Moritz wrote: > Dear Netters, > > I have recently been working on perfluoro-2-azopropene (CF3-N=CF2) > trying to locate a transition state about the N=CF2 bond. I'm having > trouble freezing the angle made by the C-N=C bond trying to keep it at 120 > degrees. I've been setting the value of the angle in the Z-Matrix as a > value and not a variable, but when optimized Gaussian 98 treats it as a > variable. Is there anyway that I can restrict this angle from moving? > > Ben Moritz > bmoritz@chem.boisestate.edu > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Thu Sep 23 12:45:14 1999 Received: from uumail-relay-blr.ernet.in (uumail-relay-blr.ernet.in [202.141.1.17]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA01508 for ; Thu, 23 Sep 1999 12:45:12 -0400 Received: from iisc.ernet.in (iisc.ernet.in [144.16.64.3]) by uumail-relay-blr.ernet.in (8.9.0/8.9.0) with ESMTP id WAA19583 for ; Thu, 23 Sep 1999 22:14:16 +0530 Received: from orgchem.iisc.ernet.in (srb@orgchem.iisc.ernet.in [144.16.77.3]) by iisc.ernet.in (8.9.2/8.9.0) with ESMTP id WAA23945 for ; Thu, 23 Sep 1999 22:09:18 +0530 (IST) Received: (from srb@localhost) by orgchem.iisc.ernet.in (8.6.11/8.6.9) id WAA06413; Thu, 23 Sep 1999 22:11:51 +1030 Date: Thu, 23 Sep 1999 22:11:51 +1030 (???) From: "R.B.Sunoj" To: chemistry@ccl.net Subject: Basis set for Potassium Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, What could be a reasonably good quality basis set for Potassium ion?. I am interested in ab-initio molecular orbital calculations involving potassium ion. I would appreciate if anybody could suggest a basis set other than the Hay-Wadt's (ECP with valence basis set), as it would facilitate a comparative study. (I have already completed a couple calculations with this basis set). Thanking you, *************************** R.B. SUNOJ DEPT OF ORGANIC CHEMISTRY INDIAN INSTITUTE OF SCIENCE BANGALORE 560 012 INDIA *************************** From chemistry-request@server.ccl.net Thu Sep 23 11:18:26 1999 Received: from eiger.chem.uh.edu (Eiger.Chem.UH.EDU [129.7.8.134]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA01130 for ; Thu, 23 Sep 1999 11:18:26 -0400 Received: from eiger.chem.uh.edu (localhost [127.0.0.1]) by eiger.chem.uh.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id IAA32184 for ; Thu, 23 Sep 1999 08:15:50 -0700 (PDT) Sender: kobrak@eiger.chem.uh.edu Message-ID: <37EA4426.8FC2B508@eiger.chem.uh.edu> Date: Thu, 23 Sep 1999 08:15:50 -0700 From: Mark Kobrak Organization: University of Houston X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: chemistry@ccl.net Subject: CCL: Spin-orbit coupling in conjugated systems Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL, Is there a standard reference for incorporating spin-orbit coupling into semi-empirical electronic structure calculations on conjugated organic molecules? Our interest is really in the coupling between singlet and triplet excited states, rather than dealing with ground state open-shell systems or diradicals, and our focus is on purely organic systems, not organometallics or halocarbons. Thank you, Mark Kobrak kobrak@eiger.chem.uh.edu From chemistry-request@server.ccl.net Thu Sep 23 14:13:40 1999 Received: from pluto.qc.ag-berlin.mpg.de (pluto.QC.AG-Berlin.MPG.DE [141.20.74.10]) by server.ccl.net (8.8.7/8.8.7) with SMTP id OAA01975 for ; Thu, 23 Sep 1999 14:13:30 -0400 Received: from atlas.QC.AG-Berlin.MPG.DE by pluto.qc.ag-berlin.mpg.de (AIX 3.2/UCB 5.64/4.03) id AA21576; Thu, 23 Sep 1999 20:08:16 +0200 Sender: rew@qc.ag-berlin.mpg.de Message-Id: <37EA6C8E.794B@qc.ag-berlin.mpg.de> Date: Thu, 23 Sep 1999 20:08:14 +0200 From: Rene Windiks Organization: Humboldt University Berlin X-Mailer: Mozilla 3.01SC-SGI (X11; I; IRIX64 6.2 IP26) Mime-Version: 1.0 To: chemistry@ccl.net Subject: Slater-4-center Coulomb integral Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, I would appreciate any info on complete & free packages to do 4 center coulomb integrals, for two electrons, over Slater orbitals. Apology if question is well documented. Please send an answer to rew@qc.ag-berlin.mpg.de. Thank you very much. Rene Windiks -- __________________________________________________________ Mailing address: Rene Windiks Chemical Institute Quantum Chemistry Group Humboldt University Berlin Jaegerstr. 10/11 D-10117 Berlin Germany Tel. +(49)30-20192-306 Fax. +(49)30-20192-302 e-mail: rew@qc.ag-berlin.mpg.de WWW: http://www.chemie.hu-berlin.de/sonst/agqc/agsauer.html ___________________________________________________________