From chemistry-request@www.ccl.net Thu Apr 1 04:05:57 1999 Received: from lithium.theochem.uni-duesseldorf.de (root@lithium.theochem.uni-duesseldorf.de [134.99.82.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA16505 Thu, 1 Apr 1999 04:05:53 -0500 (EST) Received: from borussia (borussia.theochem.uni-duesseldorf.de [134.99.82.13]) by lithium.theochem.uni-duesseldorf.de (8.8.7/8.8.8) with SMTP id LAA29794; Thu, 1 Apr 1999 11:05:51 +0200 From: Wibke Sudholt To: chemistry@www.ccl.net Subject: Calculation exercises wanted Date: Thu, 1 Apr 1999 10:13:37 +0200 X-Mailer: KMail [version 0.7.9] Content-Type: text/plain Cc: wibke@lithium.theochem.uni-duesseldorf.de MIME-Version: 1.0 Message-Id: <99040111055200.01849@borussia> Content-Transfer-Encoding: 8bit Dear CCLers, in the summer semester I have to supervise a group of students interested in advanced methods of quantum chemistry. The focus is on the theoretical foundation and background of methods including electron correlation, NOT on their practical application. The course will consist of lectures (hold by the professor) and training units (hold by me). Since I do this for the first time and the training course was not held here in the same form before, I am interested in good books and internet pages (or everything else) with collections of calculation exercises (and solutions for the superviser, of course :-) ) concerning the following topics: - unrestricted Hartree-Fock - configuration interaction - Moeller-Plesset perturbation theory - coupled-cluster methods - density functional theory Can somebody out there help me? Thank you very much in advance! Best regards Dipl.-Chem. Wibke Sudholt Institute of Theoretical Chemistry Heinrich-Heine-University Duesseldorf, Germany wibke@theochem.uni-duesseldorf.de From chemistry-request@www.ccl.net Thu Apr 1 04:20:48 1999 Received: from power.curtin.edu.au (root@power.curtin.edu.au [134.7.118.91]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA16664 Thu, 1 Apr 1999 04:20:45 -0500 (EST) Received: from [134.7.128.92] (calcite.curtin.edu.au [134.7.128.92]) by power.curtin.edu.au (8.8.7/8.8.7) with SMTP id RAA01964; Thu, 1 Apr 1999 17:19:04 +0800 Message-Id: <199904010919.RAA01964@power.curtin.edu.au> Subject: Re: CCL:M:mopac solid state Date: Thu, 1 Apr 1999 17:19:09 +0800 x-mailer: Claris Emailer 2.0v3, January 22, 1998 From: Andrew Rohl To: "Christos Garoufalis" , Mime-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" >In the mopac manual refers that for solid state calculations, there >is a solid state version of the program called MOSOL. >Does anybody know anything about the MOSOL (its capabilities) and >how one can obtain it? > I do know that julian gale at imperial college (j.gale@ic.ac.uk) has incorporated this functionality into his gulp program... Andrew -------------------------------------------------------------------------- Andrew Rohl Email: andrew@power.curtin.edu.au School of Applied Chemistry Phone: +61 8 9266 7317 (Office) Curtin University of Technology +61 8 9266 3780 (Lab) PO Box U 1987 FAX: +61 8 9266 2300 Perth, 6845 WESTERN AUSTRALIA WWW: http://www.curtin.edu.au/curtin/dept/appchem/staff/alr/alr.html -------------------------------------------------------------------------- From chemistry-request@www.ccl.net Thu Apr 1 07:33:31 1999 Received: from lithium.theochem.uni-duesseldorf.de (root@lithium.theochem.uni-duesseldorf.de [134.99.82.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA17525 Thu, 1 Apr 1999 07:33:30 -0500 (EST) From: wibke@theochem.uni-duesseldorf.de Received: from borussia (borussia.theochem.uni-duesseldorf.de [134.99.82.13]) by lithium.theochem.uni-duesseldorf.de (8.8.7/8.8.8) with SMTP id OAA30382; Thu, 1 Apr 1999 14:33:24 +0200 To: chemistry@www.ccl.net Subject: Calculation exercises wanted - more precise version Date: Thu, 1 Apr 1999 13:23:21 +0200 X-Mailer: KMail [version 0.7.9] Content-Type: text/plain Cc: wibke@lithium.theochem.uni-duesseldorf.de MIME-Version: 1.0 Message-Id: <99040114300702.01849@borussia> Content-Transfer-Encoding: 8bit Hello CCLers again, >from some of the first answers I got (Many thanks to all who answered so quickly - I am overwhelmed!), I see that I was possibly not precise enough in my first e-mail: What I am really looking for are paper-and-pencil exercises, NOT computer exercises. The students have a basic knowledge in quantum chemistry (Hartee-Fock etc.), so I am interested in exercises about the mentioned more "advanced" topics. Sorry for any confusion! Hopefully, this does not prevent anybody from answering to my question. Since a lot of people asked for this, I will summerize in the CCL. Again many thanks for any help! Dipl.-Chem. Wibke Sudholt Institute of Theoretical Chemistry Heinrich-Heine-University Duesseldorf, Germany wibke@theochem.uni-duesseldorf.de On Thu, 1 Apr 1999 (sorry, no April joke :-) ), I wrote: > Dear CCLers, > > in the summer semester I have to supervise a group of students interested in > advanced methods of quantum chemistry. The focus is on the theoretical > foundation and background of methods including electron correlation, NOT on > their practical application. The course will consist of lectures (hold by the > professor) and training units (hold by me). Since I do this for the first time > and the training course was not held here in the same form before, I am > interested in good books and internet pages (or everything else) with > collections of calculation exercises (and solutions for the superviser, of > course :-) ) concerning the following topics: > - unrestricted Hartree-Fock > - configuration interaction > - Moeller-Plesset perturbation theory > - coupled-cluster methods > - density functional theory > Can somebody out there help me? Thank you very much in advance! > > Best regards > > Dipl.-Chem. Wibke Sudholt > Institute of Theoretical Chemistry > Heinrich-Heine-University > Duesseldorf, Germany > wibke@theochem.uni-duesseldorf.de From chemistry-request@www.ccl.net Thu Apr 1 09:25:28 1999 Received: from dsa.pgasa.intranet (root@dsa.pgasa.dp.ua [195.24.131.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA18076 Thu, 1 Apr 1999 09:24:45 -0500 (EST) Received: from pgasa.dp.ua (ws6.pgasa.intranet [192.168.178.22]) by dsa.pgasa.intranet (8.8.5/8.8.5) with ESMTP id RAA13574 for ; Thu, 1 Apr 1999 17:29:50 +0300 Message-ID: <37038336.2BCC0417@pgasa.dp.ua> Date: Thu, 01 Apr 1999 17:31:18 +0300 From: Dima Danilov X-Mailer: Mozilla 4.5 [en] (WinNT; I) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Search of databases of constant Hammett and Taft Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Please,could you be so kind help me to find in Internet databases of chemical constants Hammett and Taft and constants of speed of the chemical reactions for any substances(compounds). Pridnieprovsk State Academy of Constraction and Architecture. Chemistry Department. Ukraine, Dnepropetrovsk. With great respect Dima Danilov. From chemistry-request@www.ccl.net Thu Apr 1 09:43:34 1999 Received: from gw-uk1.ici.com (dns.ici-test.co.uk [134.239.84.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA18218 Thu, 1 Apr 1999 09:43:30 -0500 (EST) From: steve_rogers@ici.com Received: from gbrhs001.ici.com (localhost.ici.com [127.0.0.1]) by gw-uk1.ici.com with ESMTP id RAA28262 for ; Thu, 1 Apr 1999 17:35:51 +0100 (GMT/BST) (envelope-from steve_rogers@ici.com) Received: from gbrhs001.ici.com(134.239.54.22) by gw-uk1.ici.com via mwrap (4.0a) id xma028172; Thu, 1 Apr 99 17:35:51 +0100 Received: from GBEMX01.ICI-GROUP.COM - 134.239.75.10 by gbrhs001.ici.com with Microsoft SMTPSVC(5.5.1774.114.11); Thu, 1 Apr 1999 15:44:14 +0100 Received: by GBEMX01.ICI-GROUP.COM (Soft-Switch LMS 2.0) with snapi via NOTES1 id 0031900006399194; Thu, 1 Apr 1999 15:42:57 +0100 To: " - (052)chemistry(a)www.ccl.net" Subject: MOPAC calculation on radicals - summary Message-ID: <0031900006399194000002L042*@MHS> Date: Thu, 1 Apr 1999 15:42:57 +0100 MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id JAA18219 In reply to my question: > I'm interested in trying to model free radical alkene polymerisation reactions > using MOPAC (AM1, PM3). There appear to be two possibilities for calculations > on radicals - the Dewar half-electron method (which is invoked by the keyword > DOUBLET) and UHF. The results differ by a few kcal/mol. > > Can anyone advise me which option is likely to give the best results for > reaction thermodynamics and activation energies of a radical adding to a > double bond? I'd also be interested in any comments on bond dissciation > energies estimated by these methods. I'll summarise any replies. I received one answer - thanks to Andy Holder at Semichem (andy@semichem.com): "The third alternative is the best for your situation: configuration interaction (CI)> The reason is that both UHF and DHE suffer from serious inadequacies. The DHE method simply isn't correct theoretically, although it works marginally for doublets. In the case of UHF in the current semiempirical scheme, the results are not "spin pure" and have higher multiplicities mixed in. (You can tell this by looking at the S**2 value, which is usually significantly different from the expected value.) If the two points you are trying to compare are not the same amount of "spin impure" they are are not strictly comparable energetically. "In contrast, CI results are "spin pure" and they also allow orbtal switching during the course of a calculation on a reaction, as well as change in spin state. "MOPAC does have a CI module, but it is pretty limited and painfully slow. I suggest that AMPAC is a far better choice. One of our collaborators is a CI expert and our CI module is the fastest, most complete, and easiest to use of anyone's." Semichem will supply a demo of AMPAC on request. Subsequent CI calculations have shown similar results to the half-electron heats of formation for my radicals. Steve Rogers (Steve_Rogers@ici.com) From chemistry-request@www.ccl.net Wed Mar 31 08:31:47 1999 Received: from sumter.awod.com (sumter.awod.com [198.81.225.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA07893 Wed, 31 Mar 1999 08:31:41 -0500 (EST) Received: from [208.140.97.74] (wa0074.tnt2.awod.com [208.140.97.74]) by sumter.awod.com (8.8.7/8.8.8) with SMTP id IAA05472; Wed, 31 Mar 1999 08:31:31 -0500 (EST) (envelope-from netsci@awod.com) X-Sender: arichon@awod.com Message-Id: Date: Wed, 31 Mar 1999 08:32:44 +0100 To: chemistry@www.ccl.net From: netsci@awod.com (Network Science) Subject: Latest Issue of NetSci The latest issue of NetSci is available at http://www.netsci.org From chemistry-request@www.ccl.net Wed Mar 31 19:02:34 1999 Received: from web808.mail.yahoo.com (web808.mail.yahoo.com [128.11.23.68]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id TAA14482 Wed, 31 Mar 1999 19:02:34 -0500 (EST) Message-ID: <19990401000526.12666.rocketmail@web808.mail.yahoo.com> Received: from [18.63.2.14] by web808.mail.yahoo.com; Wed, 31 Mar 1999 16:05:26 PST Date: Wed, 31 Mar 1999 16:05:26 -0800 (PST) From: jackie jackson Subject: error with newly-installed G98 To: chemistry@www.ccl.net Hi, all, I installed g98 on my SGI machine (running IRIX6.5.2) but it gave me the error message which mentioned "segv (11), code 13, pc 0xd9d5804, vaddr 0x1062c210, alt-sp 0x10629e00" when I tried to run an optimization job. Since nobody here could help me with this, I ask for your kindness to share your expertise that may lead to the solution of this problem. Thank you very much. Jackie Kinetics, Inc. Lowell, MA _________________________________________________________ Do You Yahoo!? Get your free @yahoo.com address at http://mail.yahoo.com From chemistry-request@www.ccl.net Thu Apr 1 20:26:50 1999 Received: from post-ofc06.srv.cis.pitt.edu (root@post-ofc06.srv.cis.pitt.edu [136.142.185.43]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id UAA22432 Thu, 1 Apr 1999 20:26:50 -0500 (EST) Received: from hathi.chem.pitt.edu (hathi.chem.pitt.edu [136.142.109.10]) by post-ofc06.srv.cis.pitt.edu with SMTP (8.8.8/8.8.8/cispo-7.2.2.2) ID for <@smtp.pitt.edu:chemistry@www.ccl.net>; Thu, 1 Apr 1999 20:26:49 -0500 (EST) Received: by hathi.chem.pitt.edu (940816.SGI.8.6.9/920502.SGI.AUTO) for chemistry@www.ccl.net id UAA17197; Thu, 1 Apr 1999 20:26:49 -0500 From: "Gustavo Moura" Message-Id: <9904012026.ZM17195@hathi.chem.pitt.edu> Date: Thu, 1 Apr 1999 20:26:46 -0500 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net Subject: Summary: Upgrading to Fortran 90/95 Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCL readers, last monday I posted the following question: "Can someone out there suggest a good book on upgrading to Fortran 90/95 for someone with a reasonable knowledge of Fortran 77? I am about to start writing a program and I would like to take advantage of the new capabilities of Fortran 90/95. " Here you have a summary of the responses that I have received. My thanks to Sven Bovin, Matt Wessel, Huub van Dam and Joao Brandao. Sincerely yours, Gustavo L.C. Moura gustavo@hathi.chem.pitt.edu x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x-x >From Sven Bovin: >There is a web page out there with -- IMHO -- a number of >good texts for just that purpose: > > http://metalab.unc.edu/pub/languages/fortran/append-g.html > >The text I've used (and am using) is the `Manchester >Fortran 90 for Fortran 77 programmers course' It focusses >mainly on the differences between FORTRAN 77 and Fortran 90 >and is freely available. > >I hope this is helpfull to you >From Matt Wessel: >I have the book Fortran 90 by Loren P. Meissner, published by PWS, >Boston. It's pretty good at getting you through the basics of FOrtran >90, and has some 77 to 90 transition tips. Hope this helps. >From Huub van Dam: >I think "Fortran 90 explained" by Metcalf is okay. Otherwise there >is a list of books published by NAG at >http://www.nag.co.uk/nagware/Fortran90/books.html how about "migrating >to Fortran 90"? >From Joao Brandao: >I would recommend > >M. Metcalf and John Reid > FORTRAN 90/95 explained > Oxford Science Publications > ISBN 0-19-851888-9 From chemistry-request@www.ccl.net Thu Apr 1 23:02:31 1999 Received: from hugh.chem.uic.edu (HUGH.CHEM.UIC.EDU [131.193.195.93]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id XAA00380 Thu, 1 Apr 1999 23:02:30 -0500 (EST) Received: by hugh.chem.uic.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id WAA29197; Thu, 1 Apr 1999 22:23:02 -0600 Date: Thu, 1 Apr 1999 22:22:55 +36000 From: Richard Wood To: Wibke Sudholt cc: chemistry@www.ccl.net, wibke@lithium.theochem.uni-duesseldorf.de Subject: Re: CCL:Calculation exercises wanted In-Reply-To: <99040111055200.01849@borussia> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Perhaps you could try the text book "Modern Quantum Chemistry" by Szabo and Ostlund. It has a lot of pencil and paper problems/exercises in it. Richard