From pueyo@pinon.ccu.uniovi.es Sun May 31 07:03:58 1998 Received: from aleph.net.uniovi.es (aleph.net.uniovi.es [156.35.11.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA16273; Sun, 31 May 1998 07:03:57 -0400 (EDT) Received: from pinon.ccu.uniovi.es by aleph.net.uniovi.es (PMDF V5.1-10 #4541) with ESMTP id <01IXON71HMMS00DJQ5@aleph.net.uniovi.es>; Sun, 31 May 1998 13:02:37 +0200 (MET) Received: (from pueyo@localhost) by pinon.ccu.uniovi.es (8.8.8/8.7.3) id NAA19965; Sun, 31 May 1998 13:03:55 +0200 (METDST) Date: Sun, 31 May 1998 13:03:55 +0200 (METDST) From: Victor Lua~na Subject: Re: CCL:Summary: Surface! To: chemistry-request@www.ccl.net, chemistry@www.ccl.net Message-id: <199805311103.NAA19965@pinon.ccu.uniovi.es> MIME-version: 1.0 Content-type: text/plain; charset=X-roman8 Content-transfer-encoding: 7bit Iraj, If gnuplot and plotmtv didn't help you to plot your surface probably you need more powerful tools. There is not a single program to do the next recipe, but some smart filters and a little hand work could do the trick: 1) try to project all your 3D points to a 2D plane. Usually it is enough to project them to the best suited of the three cartesian planes: xy, xz or yz. 2) get the Delauney triangulation of your points. The little marvellous qhull program, available at the Geometry Center of the University of Minnessota, will do nicely the work. If you use qhull to produce the triangulation in OFF format you will see that the OFF file has two different parts. First part is a list of coordinates of your points, and second part is the triangulation itself (i.e. how the points are connected to form your surface). You should change the 2D points entered to qhull for the original 3D points, taking care in conserving the same order. 3) Geomview, available at the same Geometry center, will let you to see, animate and plot your surface. If the above procedure doesn't help you or if you need details on the web addresses (I don't have them handy) I would reccommend you to read the comp.graphics FAQ maintained by J. O'Rourke. Best regards, Victor Lua~na -- HomePage %%http://www3.uniovi.es/~quimica.fisica/qcg/vlc/luana.html%% NOTICE: Return addresses contain spurius %'s to delude brainless spammers +----------------------------------------------+ +---^---/ / ! Victor Lua~na ! | ~ / Just in case ! Departamento de Quimica Fisica y Analitica ! | | you don't ! Universidad de Oviedo, 33006-Oviedo, Spain ! < / remember ! e-mail: %%victor@carbono.quimica.uniovi.es%% ! | / where Oviedo ! phone: (34)-8-5103491 fax: (34)-8-5103125 ! |____ ___/ is ;-) +----------------------------------------------+ \/ From gostowskir@apsu01.apsu.edu Sun May 31 16:27:59 1998 Received: from apsu02.apsu.edu (apsu02.apsu.edu [198.146.56.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA17811 Sun, 31 May 1998 16:27:58 -0400 (EDT) Received: from gostowskir.apsu.edu by APSU02.APSU.EDU (PMDF V5.1-4 #16785) with ESMTP id <01IXOS7ZUIQO006KYU@APSU02.APSU.EDU> for chemistry@www.ccl.net; Sun, 31 May 1998 15:26:09 CST Date: Sun, 31 May 1998 15:29:57 -0500 From: Rudy Gostowski Subject: B3LYP/6-31G* basis set in GAMESS To: CCL LIST Message-id: <01IXOS7ZUPZ6006KYU@APSU02.APSU.EDU> MIME-version: 1.0 X-Mailer: Microsoft Internet Mail 4.70.1161 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal I would like to run the B3LYP/6-31G* basis set with GAMESS. If this is possible please tell me how to add it to the program and suggest a location to obtain the file. thanks, Rudy Rudy Gostowski Department of Chemistry Austin Peay State University Box 4547 Clarksville, TN 37044 931-648-7624 FAX 931-648-5996 gostowskir@apsu01.apsu.edu From lmoskal@emory.edu Sun May 31 17:54:32 1998 Received: from graf.cc.emory.edu (graf.cc.emory.edu [170.140.1.44]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA18045 Sun, 31 May 1998 17:54:32 -0400 (EDT) Received: from larry.cc.emory.edu (lmoskal@larry.cc.emory.edu [170.140.1.65]) by graf.cc.emory.edu (8.8.8/8.8.8) with SMTP id RAA01562 for ; Sun, 31 May 1998 17:54:34 -0400 (EDT) Date: Sun, 31 May 1998 17:54:33 -0400 (EDT) From: Lyudmila V Moskaleva X-Sender: lmoskal@larry.cc.emory.edu To: chemistry@www.ccl.net Subject: moment of inertia for pseudorotation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters: Can anybody advise me how to calculate moment of inertia for internal pseudorotation, like in cyclopentadienyl radical? Thank you in advance. Lyudmila lmoskal@emory.edu From chan@uni-muenster.de Thu May 28 02:34:38 1998 Received: from asterix.uni-muenster.de (chan@ASTERIX.UNI-MUENSTER.DE [128.176.188.90]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id CAA29771 Thu, 28 May 1998 02:34:37 -0400 (EDT) Received: from localhost (chan@localhost) by asterix.uni-muenster.de (8.8.7/8.7.5) with SMTP id GAA161978 for ; Thu, 28 May 1998 06:34:36 GMT X-Authentication-Warning: asterix.uni-muenster.de: chan owned process doing -bs Date: Thu, 28 May 1998 08:34:36 +0200 (MES) From: "Jerry C.C. Chan" Reply-To: "Jerry C.C. Chan" To: chemistry@www.ccl.net Subject: Summary: 31P chemical shielding tensor Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi CCLers, I would like to thank those responsed to my post concerning the 31P shielding tensor calculation. Due to some reasons my original post appeared several times on the list, I hope it won't happen to this summary. Cheers, Jerry Original post: > I would like to make a literature search on the 31P chemical > shielding tensor calculation (DFT, ab inito). Could anyone send me > pointers to the latest works or reviews? ****************************************************************** [1] Dear Jerry, no specific answers, unfortunately. However, a good starting points should be the annual reviews by C. Jameson Jameson CJ (1980-1997) In: Webb GA (ed.) Specialist Periodic Reports on NMR, Vol. 8-, Royal Society of Chemistry, London. Otherwise, we have just written a review on DFT calculations of NMR chemical shifts. It is out already, according to the Springer website (http://link.springer.de/link/service/journals/00214/tocs.htm, volume 99/2. You can download it from there if your library has access). I haven't seen it in print yet. It does not, however, contain much on 31P NMR. But we do cite some of your papers ... In any case, I would like to see your summary! Best regards, Georg -- ============================================================== Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov Laboratory, Los Alamos, New Mexico, 87545, USA Internet: http://www.t12.lanl.gov/~schrecke/ ============================================================== [2] Hello Jerry, I recommend you read the chapter by D. B. Chesnut, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1996, Vol. 8, pp. 245-297. The Ab Initio Computation of Nuclear Magnetic Resonance Chemical Shielding. Donald B. Boyd, Ph.D. Research Professor of Chemistry Co-editor, Reviews in Computational Chemistry Co-editor, Journal of Molecular Graphics and Modelling Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. E-mail boyd@chem.iupui.edu Web http://chem.iupui.edu/rcc/rcc.html [3] Dear Colleague, You can try http://macedonia.nrcps.ariadne-t.gr/chemistry/. > Your inquiry > Subject: CCL:31P chemical shielding calculation. Yours, F.S. Varveri [4] I would do an author search for D.B.Chestnut. Anthony From ihtrap@hotmail.com Thu May 28 19:56:16 1998 Received: from hotmail.com (f120.hotmail.com [207.82.250.173]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id TAA06113 Thu, 28 May 1998 19:56:15 -0400 (EDT) Received: (qmail 382 invoked by uid 0); 28 May 1998 23:55:45 -0000 Message-ID: <19980528235545.381.qmail@hotmail.com> Received: from 128.102.199.140 by www.hotmail.com with HTTP; Thu, 28 May 1998 16:55:45 PDT X-Originating-IP: [128.102.199.140] From: "Artiben Tailor" To: chemistry@www.ccl.net Subject: RRKM Content-Type: text/plain Date: Thu, 28 May 1998 16:55:45 PDT Hello all! I wish to perform Elementary Rate Theory Calculations. In other words I would like to do multichannel RRKM calculations guided by ab initio electronic structure calculations. Could someone share the programs and any useful URLs in this area. Thanks in Advance. Artiben ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com