From chemistry-request@server.ccl.net Mon Jul 16 09:34:10 2001 Received: from wrzx07.rz.uni-wuerzburg.de ([132.187.1.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6GDY9515798 for ; Mon, 16 Jul 2001 09:34:10 -0400 Received: from wocx51.chemie.uni-wuerzburg.de (wocx51.chemie.uni-wuerzburg.de [132.187.64.51]) by wrzx07.rz.uni-wuerzburg.de (8.8.8/8.8.8/uniwue-MM-1.02) with ESMTP id PAA18968 for ; Mon, 16 Jul 2001 15:34:08 +0200 (MET DST) Received: from web.de (localhost [127.0.0.1]) by wocx51.chemie.uni-wuerzburg.de (SGI-8.9.3/8.9.3/uniwue-M-1.0) with ESMTP id PAA39059 for ; Mon, 16 Jul 2001 15:34:07 +0200 (MESZ) Sender: rummey@chemie.uni-wuerzburg.de Message-ID: <3B52ED4F.79B89005@web.de> Date: Mon, 16 Jul 2001 15:34:07 +0200 From: Christian Rummey X-Mailer: Mozilla 4.76C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Schakal .sak files Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit hi all, Sorry people, I am quit sure this has been here before, but for some reason I can't search the archive currently... I need to convert schakal .sak files to something i can read with e.g. molden or any other free software. It seems Schakal itself isn't able to produce .xyz files. Babel (v1.6) seems to be able to read (and convert?) "Schakal-Files", unfortunately I only get a segmentation fault on all Versions (linux, IRIX) I tried. any help is very much aprecciated !! thanks, c. -- Christian Rummey, Dipl. Chem. Institut fuer Organische Chemie, Universitaet Wuerzburg mailto:rummey@chemie.uni-wuerzburg.de registered linux user #92917 From chemistry-request@server.ccl.net Sun Jul 15 14:23:32 2001 Received: from web4904.mail.yahoo.com ([216.115.106.29]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f6FINW517866 for ; Sun, 15 Jul 2001 14:23:32 -0400 Message-ID: <20010715182332.6009.qmail@web4904.mail.yahoo.com> Received: from [66.81.17.217] by web4904.mail.yahoo.com via HTTP; Sun, 15 Jul 2001 11:23:32 PDT Date: Sun, 15 Jul 2001 11:23:32 -0700 (PDT) From: Sengen Sun Subject: RE: phase/orbitals To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii I received 20 messages from 14 people for my postings a month ago on this subject. No body agreed with me. You (14 people at least) argued directly or indirectly for no physical existence and no physical meaning of MOs. If you are correct, what do you say about the MO interaction control theories in pericyclic reactions? Kinetic behaviors of physical objects can not be controlled by something that does not exist, can they? There are at least hundreds of publications each year on MO controls, and there are hundreds and hundreds of textbooks of this kind. I don’t understand the LOGIC here. Please help me to understand the philosophy here. Thanks. __________________________________________________ Do You Yahoo!? Get personalized email addresses from Yahoo! Mail http://personal.mail.yahoo.com/ From chemistry-request@server.ccl.net Sun Jul 15 14:44:11 2001 Received: from server.mldnet.com (root@[212.56.192.20]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6FIi8518038 for ; Sun, 15 Jul 2001 14:44:09 -0400 Received: from ppp-212.56.193.139.mldnet.com (ppp-212.56.193.139.mldnet.com [212.56.193.139]) by server.mldnet.com (8.9.3/8.9.3) with ESMTP id VAA32031 for ; Sun, 15 Jul 2001 21:44:03 +0300 Date: Sun, 15 Jul 2001 21:49:55 +0300 From: Mike Peleah X-Mailer: The Bat! (v1.53d) Reply-To: Mike Peleah X-Priority: 3 (Normal) Message-ID: <583677277.20010715214955@yahoo.com> To: chemistry@server.ccl.net Subject: ArgusLab MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear chemistry, Does anybody know whare one could download latest ArgusLab version? I tried to reach ArgusLab page at http://www.seanet.com/~mthompson/ArgusLab/index.htm but get 404 'Page not found'. Then I tried to write directly to Mark A. Thompson, but mail server responded 'user unknown'... Best regards, Mike mailto:MikePeleah@yahoo.com From chemistry-request@server.ccl.net Mon Jul 16 14:09:10 2001 Received: from ne059.cm.utexas.edu ([146.6.145.59]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6GI9A521831 for ; Mon, 16 Jul 2001 14:09:10 -0400 Received: from eeyore.cm.utexas.edu (ne057.cm.utexas.edu [146.6.145.57]) by ne059.cm.utexas.edu (8.10.2/8.10.2) with ESMTP id f6GHpL601882; Mon, 16 Jul 2001 12:51:22 -0500 Message-ID: <3B532C92.8A428939@eeyore.cm.utexas.edu> Date: Mon, 16 Jul 2001 13:04:02 -0500 From: "Isaac B. Bersuker" Organization: The University of Texas at Austin X-Mailer: Mozilla 4.77 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: Sengen Sun CC: chemistry@ccl.net Subject: Re: CCL:phase/orbitals References: <20010715182332.6009.qmail@web4904.mail.yahoo.com> Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 8bit Dear Sengen Sun: Your question comes from the attempt to explain quantum phenomena using classical images (I gues you are not unique in this respect). In fact, however, quantum mechanics creates new images that are NOT understandable in classical terms. These new images should not be "understood", they should be ACCEPTED as such. For instance, the wave-particle dualism, the fact that any object demonstrates properties of either waves or particles (or both) dependent on the interaction environment, is a typical such new quantum image that has no classical explanation. Orbitals are yet another of these examples: they are NOT classical objects and cannot be "understood" in classical images, but they are quite real quantum objects that manifest themselves in quite real effects dependent on the interaction environment (like wave-particles). Best wishes Isaac Bersuker Sengen Sun wrote: > I received 20 messages from 14 people for my postings > a month ago on this subject. No body agreed with me. > You (14 people at least) argued directly or indirectly > for no physical existence and no physical meaning of > MOs. If you are correct, what do you say about the MO > interaction control theories in pericyclic reactions? > Kinetic behaviors of physical objects can not be > controlled by something that does not exist, can they? > There are at least hundreds of publications each year > on MO controls, and there are hundreds and hundreds of > textbooks of this kind. I don’t understand the LOGIC > here. Please help me to understand the philosophy > here. Thanks. > > __________________________________________________ > Do You Yahoo!? > Get personalized email addresses from Yahoo! Mail > http://personal.mail.yahoo.com/ > > -= 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 -- Dr. Isaac B. Bersuker Institute for Theoretical Chemistry Department of Chemistry & Biochemistry The University of Texas at Austin Austin, TX 78712 Phone: (512) 471-4671 Fax: (512) 471-8696 E-mail: bersuker@eeyore.cm.utexas.edu From chemistry-request@server.ccl.net Mon Jul 16 14:33:31 2001 Received: from phobos.email.Arizona.EDU (IDENT:root@[128.196.133.165]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6GIXV522529 for ; Mon, 16 Jul 2001 14:33:31 -0400 Received: from u.arizona.edu (128.196.184.158) by phobos.email.Arizona.EDU (5.1.056) (authenticated as mcafiero@email.arizona.edu) id 3B4D1B4300041F7E; Mon, 16 Jul 2001 11:33:29 -0700 Sender: mcafiero@ccl.net Message-ID: <3B533376.49EA545A@u.arizona.edu> Date: Mon, 16 Jul 2001 18:33:26 +0000 From: Maurice Cafiero X-Mailer: Mozilla 4.61 [en] (X11; I; Linux 2.2.13-7mdk i686) X-Accept-Language: en MIME-Version: 1.0 To: Sengen Sun CC: chemistry@ccl.net Subject: Re: CCL:phase/orbitals References: <20010715182332.6009.qmail@web4904.mail.yahoo.com> Content-Type: multipart/alternative; boundary="------------8E23D7F78C0357C0650884C9" --------------8E23D7F78C0357C0650884C9 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit hello: While MO's do not exist, molecular wavefunctions do. (Although they are not observable.) In some cases, the MO wavefunction is in fact similar to the actual wave-function, and so have some predictive properties. I admit I do not know about MO interaction control theories, but I am sure that it is not something that requires the existance of MO's. We must all keep in mind that science, even the most predictive science, is nothing more than model-making. If we agree that quantum mechanics is the model we currently believe to govern molecular phenomena, then within that model is contained the fact that MO's are nothing more than an approximation to actual wave functions (actual within the machinery of QM). Thus the same theory that says, " you may use Gaussian 98 to do chemistry," also says that MO's are at best approximations and strictly non-observable. -- Mauricio Cafiero Doctoral Candidate : Theoretical and Computational Quantum Chemistry Department of Chemistry University of Arizona --------------8E23D7F78C0357C0650884C9 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit hello:
    While MO's do not exist, molecular wavefunctions do. (Although they are not observable.) In some cases, the MO wavefunction is in fact similar to the actual wave-function, and so have some predictive properties. I admit I do not know about MO interaction control theories, but I am sure that it is not something that requires the existance of MO's. We must all keep in mind that science, even the most predictive science, is nothing more than model-making. If we agree that quantum mechanics is the model we currently believe to govern molecular phenomena, then within that model is contained the fact that MO's are nothing more than an approximation to actual wave functions (actual within the machinery of QM).  Thus the same theory that says, " you may use Gaussian 98 to do chemistry," also says that MO's are at best approximations and strictly non-observable. 
-- 
Mauricio Cafiero
Doctoral Candidate : Theoretical
                     and Computational
                     Quantum Chemistry
Department of Chemistry
University of Arizona
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=A0=A0=A0 --part1_4b.e343a5b.2884829c_boundary-- From chemistry-request@server.ccl.net Mon Jul 16 18:48:07 2001 Received: from post2.inre.asu.edu ([129.219.110.73]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6GMm6527843 for ; Mon, 16 Jul 2001 18:48:07 -0400 Received: from conversion.post2.inre.asu.edu by asu.edu (PMDF V6.0-24 #47347) id <0GGL006018F7AY@asu.edu> for chemistry@ccl.net; Mon, 16 Jul 2001 15:43:19 -0700 (MST) Received: from webmail1.asu.edu (webmail1.asu.edu [129.219.10.21]) by asu.edu (PMDF V6.0-24 #47347) with ESMTP id <0GGL001B37RBD7@asu.edu>; Mon, 16 Jul 2001 15:28:23 -0700 (MST) Received: (from nobody@localhost) by webmail1.asu.edu (8.9.3/8.9.3) id PAA10544; Mon, 16 Jul 2001 15:28:24 -0700 Date: Mon, 16 Jul 2001 15:28:24 -0700 (MST) From: Benjamin.Moritz@asu.edu Subject: STABLE Keyword X-Originating-IP: 149.169.38.28 To: chemistry@ccl.net, help@gaussian.com Message-id: <995322504.3b536a88348dc@webmail1.asu.edu> MIME-version: 1.0 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 8bit User-Agent: IMP/PHP IMAP webmail program 2.2.3 Dear All, I am running calculations of NOx species on copper sites and I am having trouble figuring out how to use the STABLE keyword in G98. I keep on getting an error message stating Illegal IType generated by parse. Can anyone help me on how to correct this problem. Below is my input file and output file. Thank you. INPUT FILE %chk=cuOO %mem=3gb # HF/3-21G* opt(maxcycle=100) freq=noraman stable(opt) scf=maxcycle=500 gfprint pop=full cuOO optimization 1 3 Cu O,1,R2 O,1,R3,2,A3 O,1,R4,2,A4,3,D4,0 O,4,R5,1,A5,2,D5,0 H,3,R6,1,A6,2,D6,0 H,2,R7,1,A7,3,D7,0 H,2,R8,1,A8,7,D8,0 H,3,R9,1,A9,6,D9,0 ******************************************************************************** OUTPUT FILE %chk=cuOO %mem=3gb Default route: MaxDisk=25000MB ---------------------------------------------------------------------- # HF/3-21G* opt(maxcycle=100) freq=noraman stable(opt) scf=maxcycle=50 0 gfprint ---------------------------------------------------------------------- Illegal IType generated by parse. Error termination via Lnk1e in /usr/local/apps/chemistry/g98a9/g98/l1.exe. Job cpu time: 0 days 0 hours 0 minutes 0.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 8 Scr= 1 Job ran on Machine=huldra (R10000) ******************************************************************************** Benjamin J. Moritz Work: 480-965-8509 College of Engineering and Applied Sciences Mailto:bmoritz@asu.edu Dept. of Chemical & Materials Engineering PO Box 876006 Tempe, AZ 85287-6006 ********************************************************************************