From arthur@csb0.IPC.PKU.EDU.CN Mon Apr 27 00:27:13 1998 Received: from csb0.IPC.PKU.EDU.CN for arthur@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.8.3/950822.1) id XAA23405; Sun, 26 Apr 1998 23:29:36 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA14902; Mon, 27 Apr 98 11:28:35 -0700 Date: Mon, 27 Apr 1998 11:28:34 -0700 (PDT) From: Arthur Wang To: CCL mailing list Subject: Where to download ISIS DRAW? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, If I am right, ISIS DRAW is free for academic usage. I have done some search on the net but the best I can find is version 2.0. Where can I download the latest version for Window 95? Any clue will be highly appreciated. With best wishes. Arthur --- "CCL is always the help." _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ Arthur Wang Doctoral Candidate _/ _/ Molecular Design Lab _/ _/ Institute of Physical Chemistry, Peking University _/ _/ Beijing 100871, P.R.China _/ _/ _/ _/ E-mail: arthur@ipc.pku.edu.cn _/ _/ Tel: 86-10-62751490 Fax: 86-10-62751725 _/ _/ WWW: http://www.ipc.pku.edu.cn/moldes/arthur/home.html _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From dgallis@syr.edu Mon Apr 27 01:27:13 1998 Received: from mailbox.syr.edu for dgallis@syr.edu by www.ccl.net (8.8.3/950822.1) id BAA23642; Mon, 27 Apr 1998 01:15:37 -0400 (EDT) Received: from syr.edu (se17.dreamscape.com [206.114.183.50]) by mailbox.syr.edu (8.8.8/8.8.8) with ESMTP id BAA05182 for ; Mon, 27 Apr 1998 01:15:30 -0400 (EDT) Message-ID: <354417E9.ADCEA92A@syr.edu> Date: Mon, 27 Apr 1998 01:30:17 -0400 From: Damian Gregory Allis X-Mailer: Mozilla 4.03 [en] (Win95; U) MIME-Version: 1.0 To: CCL Subject: Pictures from Orbital Coefficients Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Greetings all, I was wondering if anyone knew of any good software packages that could take orbital coefficients from something like NWChem and, along with some molecular geometry file, output reasonable MO pictures in any kind of graphical format. The nature of the OS is not an issue. If anyone wants the results, I'll be happy to post them up. Damian ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Campus Address: | Home Address: | Chemistry Address: 923 Westcott St. | 6391 East Seneca Trpk. | 2-023 Center for Sci&Tech Syracuse, NY 13210 | Jamesville, NY 13078 | Syracuse University (315) 423-9602 | email: dgallis@syr.edu | Syracuse, NY 13244 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#8^(= -)*-+-< everything about me: web.syr.edu/~dgallis/ for "me" at NPAC: www.npac.syr.edu/users/dgallis/homepage/ Cornucopia Music: www.cornucopiamusic.com/ From smori@utsc3.chem.s.u-tokyo.ac.jp Mon Apr 27 02:27:13 1998 Received: from utsc3.chem.s.u-tokyo.ac.jp for smori@utsc3.chem.s.u-tokyo.ac.jp by www.ccl.net (8.8.3/950822.1) id BAA23925; Mon, 27 Apr 1998 01:54:23 -0400 (EDT) Received: from [133.11.38.6] (smori2.chem.s.u-tokyo.ac.jp [133.11.38.6]) by utsc3.chem.s.u-tokyo.ac.jp (8.8.8/3.6W) with SMTP id OAA18884 for ; Mon, 27 Apr 1998 14:54:23 +0900 (JST) Date: Mon, 27 Apr 1998 14:54:23 +0900 (JST) Message-Id: <199804270554.OAA18884@utsc3.chem.s.u-tokyo.ac.jp> X-Mailer: Macintosh Eudora Pro Version 2.1.4-Jr2 Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-2022-JP" To: chemistry@www.ccl.net From: smori@utsc3.chem.s.u-tokyo.ac.jp (Seiji Mori) Subject: B3LYP and HF MO differences Dear netters: I had not posted to CCL for a long time. By the way, I am now quitely interested in the energy level differences between HF and DFT. In the Oct,1997, Dr. Schreckenbach summarized questions about the DFT MO energies and learned much about this. I learned from a review (Bareands and Gritsenko, JPC, 1997, 101, 5383 ) and a paper (Salzner, et al. J. Comp. Chem. 1997, 18, 1943) but the former review is not written about hybrid functionals and the latter written about the olefin. Dr. Politzer said in the summaries that they submitted the Theoretical Chemical Account , but I do not know whether this is already published. I would like to know the difference between HF orbitals and Kohn-Sham MOs with the hybrid method as to organometallic compounds. Is it generally known that HF HOMO energy (HOMO-1.. also) is lower than B3LYP HOMO (or HOMO-1..)energy? Do you know the additional references about these topics? Kohn-Sham "one-electron" orbitals of B3PW91, B3LYP.. methods should include the component of electron-correlation. There may exist a problem of comparisons of the energy level of Kohn-Sham MO among the systems of different number of electrons (for example, ethylene and butadiene, MeAu and MeCu) I would like to know about this. I will summarize the answers. Sincerely yours, Seiji Mori ************************************************** Seiji Mori, Ph.D. JSPS research fellow Lab. of Physical Organic Chemistry, Department of Chemistry The University of Tokyo Hongo 7-3-1, Bunkyo-ku, Tokyo 113-0033, JAPAN. email:smori@utsc3.chem.s.u-tokyo.ac.jp TELE FAX：　　+81-3-3812-8099 http://www.chem.s.u-tokyo.ac.jp/‾smori/smori.html ------ Since June, please send your email to: smori@euch4e.chem.emory.edu Affilation: Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University Atlanta, Georgia 30322 ************************************************** From Britta.Goeoetz@Uni-Koeln.DE Mon Apr 27 03:27:16 1998 Received: from rs1.rrz.Uni-Koeln.DE for Britta.Goeoetz@Uni-Koeln.DE by www.ccl.net (8.8.3/950822.1) id DAA24326; Mon, 27 Apr 1998 03:01:03 -0400 (EDT) Received: from localhost (acp15@localhost) by rs1.rrz.Uni-Koeln.DE (8.8.6/8.8.6) with SMTP id JAA37622; Mon, 27 Apr 1998 09:00:17 +0200 Date: Mon, 27 Apr 1998 09:00:01 +0200 (MST) From: Britta Goeoetz To: Arthur Wang cc: CCL mailing list Subject: Re: CCL:Where to download ISIS DRAW? In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Arthur, have a look at www.mdli.com/prod/download.html best wishes Britta --------------------------------------------------------------------- Britta Goeoetz phone: 470-2494 Physikalische Chemie II University at Cologne email: Britta.Goeoetz@uni-koeln.de --------------------------------------------------------------------- From mitch@mdli.com Mon Apr 27 03:56:17 1998 Received: from mdli.com for mitch@mdli.com by www.ccl.net (8.8.3/950822.1) id DAA24339; Mon, 27 Apr 1998 03:05:15 -0400 (EDT) Received: from puffin.mdli.com ([191.254.19.10]) by gateway.mdli.com with ESMTP id <15239>; Mon, 27 Apr 1998 00:02:52 -0700 Received: from gimli.mdli.com by puffin.mdli.com (8.8.5/BCH1.0) id AAA16768; Mon, 27 Apr 1998 00:03:41 -0700 (PDT) Received: from Mitch-95.mdli.com by mdli.com (PMDF V5.1-5 #23928) with SMTP id <01IWCE3YBPLUECJZIS@mdli.com>; Mon, 27 Apr 1998 00:04:02 PDT Date: Sun, 26 Apr 1998 23:59:26 -0700 From: Mitch Miller Subject: Re: CCL:Where to download ISIS DRAW? X-Sender: mitch@gimli.mdli.com To: Arthur Wang , CCL mailing list Message-id: <3.0.32.19980427003013.00b77b14@gimli.mdli.com> MIME-version: 1.0 X-Mailer: Windows Eudora Pro Version 3.0 (32) Content-type: text/plain; charset="us-ascii" Hello Arthur, You can download the latest version of ISIS/Draw (2.1.3) at http://www.mdli.com/prod/ioffer.html Regards, Mitch At 11:28 AM 4/27/98 -0700, Arthur Wang wrote: > >Dear Netters, > >If I am right, ISIS DRAW is free for academic usage. I have done some >search on the net but the best I can find is version 2.0. Where can I >download the latest version for Window 95? Any clue will be highly >appreciated. From Jeffrey.Gosper@brunel.ac.uk Mon Apr 27 04:19:18 1998 Received: from himiko.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.8.3/950822.1) id DAA24405; Mon, 27 Apr 1998 03:25:48 -0400 (EDT) Received: from chem-pc-18.brunel.ac.uk by himiko.brunel.ac.uk with SMTP-BRUNEL (PP); Mon, 27 Apr 1998 08:24:39 +0100 From: Jeffrey J Gosper Reply-To: Jeffrey.Gosper@brunel.ac.uk To: Damian Gregory Allis cc: CCL Subject: Re: CCL:Pictures from Orbital Coefficients In-Reply-To: <354417E9.ADCEA92A@syr.edu> Message-ID: Date: Mon, 27 Apr 1998 08:24:37 +0100 (BST) Priority: NORMAL X-Mailer: Simeon for Windows Version 4.1.1 Build (16) X-Authentication: none MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII On Mon, 27 Apr 1998 01:30:17 -0400 Damian Gregory Allis wrote: > Greetings all, > > I was wondering if anyone knew of any good software packages that could > take orbital coefficients from something like NWChem and, along with > some molecular geometry file, output reasonable MO pictures in any kind > of graphical format. The nature of the OS is not an issue. > > If anyone wants the results, I'll be happy to post them up. > > Damian > Re_View3 has the ability to visualize the orbitals produced by MOPAC and G94 in a 3D environment and produce high quality images and animations. Please see: http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view3.htm for details. Jeffrey J Gosper Brunel University, UK castjjg@brunel.ac.uk From snmjohnson@iclub.org Mon Apr 27 04:27:05 1998 Received: from mail.cinetwork.com for snmjohnson@iclub.org by www.ccl.net (8.8.3/950822.1) id CAA24258; Mon, 27 Apr 1998 02:58:25 -0400 (EDT) Received: from [205.184.221.82] by mail.cinetwork.com (NTMail 3.03.0013/1.acq4) with ESMTP id ra245249 for ; Mon, 27 Apr 1998 02:58:54 -0400 Message-ID: <35442E12.D66E8244@iclub.org> Date: Mon, 27 Apr 1998 03:04:50 -0400 From: Sean Johnson X-Mailer: Mozilla 4.05 [en] (WinNT; U) MIME-Version: 1.0 To: Arthur Wang CC: CCL mailing list Subject: Re: CCL:Where to download ISIS DRAW? References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Here's the URL you need for the current version (2.1.3): http://www.mdli.com/prod/download.html#win And you're right, it is free for academic usage. Sean Arthur Wang wrote: > Dear Netters, > > If I am right, ISIS DRAW is free for academic usage. I have done some > search on the net but the best I can find is version 2.0. Where can I > download the latest version for Window 95? Any clue will be highly > appreciated. > > With best wishes. > > Arthur --- "CCL is always the help." > > _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > _/ Arthur Wang Doctoral Candidate _/ > _/ Molecular Design Lab _/ > _/ Institute of Physical Chemistry, Peking University _/ > _/ Beijing 100871, P.R.China _/ > _/ _/ > _/ E-mail: arthur@ipc.pku.edu.cn _/ > _/ Tel: 86-10-62751490 Fax: 86-10-62751725 _/ > _/ WWW: http://www.ipc.pku.edu.cn/moldes/arthur/home.html _/ > _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: arthur@csb0.IPC.PKU.EDU.CN > -- Original Sender From: Address: arthur@csb0.IPC.PKU.EDU.CN > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html From mbdtsnm@hpf.ch.man.ac.uk Mon Apr 27 05:27:45 1998 Received: from serenity.mcc.ac.uk for mbdtsnm@hpf.ch.man.ac.uk by www.ccl.net (8.8.3/950822.1) id FAA24851; Mon, 27 Apr 1998 05:25:03 -0400 (EDT) Received: from nessie.mcc.ac.uk [130.88.200.20] (root) by serenity.mcc.ac.uk with esmtp (Exim 1.81 #4) id 0yTk9H-000187-00; Mon, 27 Apr 1998 10:24:31 +0100 Received: from serenity.mcc.ac.uk (serenity.mcc.ac.uk [130.88.200.93]) by nessie.mcc.ac.uk (8.8.8/8.8.8) with SMTP id KAA13311 for ; Mon, 27 Apr 1998 10:24:31 +0100 (BST) (envelope-from mbdtsnm@mchhpf.ch.man.ac.uk) Received: from (hpf.ch.man.ac.uk) [130.88.12.28] by serenity.mcc.ac.uk with smtp (Exim 1.81 #4) id 0yTk9G-000185-00; Mon, 27 Apr 1998 10:24:30 +0100 Date: Mon, 27 Apr 1998 10:22:40 +0100 Message-Id: <25947.9804270922@hpf.ch.man.ac.uk> From: "Nathaniel (noj) Malcolm" To: chemistry@www.ccl.net In-Reply-To: (Anthony.Scott@anu.edu.au) Subject: Re: CCL:QCISD energy lower than QCISD(T) energy! Reply-To: Noj.Malcolm@man.ac.uk X-Beard: Beard v5.3 X-Child: Bethany you might also want to have a look at Chem. Phys. Lett. 224 (1994)195, this paper by m. bohme and g. frenking shows another failure of QCISD(T), this time for the dissociation of the Cu-C bond in CuCH3. Again the QCISD(T) energy is found to be ABOVE that of the QCISD (for CuCH3). This is true for both an ECP and all electron basis. Using the same basis sets with CCSD and CCSD(T) give much more sensible results. The authors conclude that the failure here is due to a 'wrong' estimate of the triples. I'd highly reccomend having another look at your problems using CCSD(T) rather than the QCISD(T) noj -- Dr. Noj Malcolm Theory Group, Dept. of Chemistry, University of Manchester, Oxford Road, Manchester. M13 9PL e-mail noj.malcolm@man.ac.uk From glossman@overnet.com.ar Mon Apr 27 15:27:21 1998 Received: from carpincho.overnet.com.ar for glossman@overnet.com.ar by www.ccl.net (8.8.3/950822.1) id PAA00004; Mon, 27 Apr 1998 15:07:07 -0400 (EDT) Received: from nppp149.overnet.com.ar (nppp149.overnet.com.ar [200.16.162.157]) by carpincho.overnet.com.ar (8.8.8/8.8.5) with SMTP id QAA03830 for ; Mon, 27 Apr 1998 16:15:11 -0300 Message-Id: <3.0.1.16.19980426192609.19cfcea6@pop.overnet.com.ar> X-Sender: dfa953uo@pop.overnet.com.ar X-Mailer: Windows Eudora Light Version 3.0.1 (16) Date: Sun, 26 Apr 1998 19:26:09 To: chemistry@www.ccl.net From: "Dr. M. Daniel Glossman" Subject: tutorial on computational chemistry Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear netters: I am looking for a tutorial and/or an essay and/or a book about computational chemistry and molecular modeling written for NON SCIENCE STUDENTS. Can you help me with this search? Thanks in advance Dr. M. Daniel Glossman glossman@overnet.com.ar From asnmaz01@asc.edu Mon Apr 27 17:27:23 1998 Received: from vera.dpo.uab.edu for asnmaz01@asc.edu by www.ccl.net (8.8.3/950822.1) id RAA00867; Mon, 27 Apr 1998 17:20:02 -0400 (EDT) Received: from asc.edu (138.26.15.136) by vera.dpo.uab.edu (LSMTP for Windows NT v1.1a) with SMTP id <0.4AA77B00@vera.dpo.uab.edu>; Mon, 27 Apr 1998 16:19:45 -0500 Message-ID: <3544F819.5EE6A4F1@asc.edu> Date: Mon, 27 Apr 1998 16:26:52 -0500 From: "Mark A. Zottola" Reply-To: asnmaz01@asc.edu X-Mailer: Mozilla 4.03 (Macintosh; I; 68K) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Mapping a PES Content-Type: text/plain; charset=us-ascii; x-mac-type="54455854"; x-mac-creator="4D4F5353" Content-Transfer-Encoding: 7bit I am mapping a PES but can not seem to locate a TS between two species. ie A ---> TS1 ---> B (TS1 has not been located) But A ---> TS2 ---> C and C ---> TS3 ---> B I know you can not prove the negative (That A is not directly converted into B), but is there a way to affirm the positive (that A --> C --> B)? Thanks! -- ********* Mark A. Zottola Alabama Research and Education Network 119 Rust Research Center Nichols Research Corporation University of Alabama-Birmingham VOICE: (205) 934-3893 Birmingham, AL 35294 EMAIL: asnmaz01@csimail.asc.edu