From chemistry-request@server.ccl.net Mon Feb 28 01:38:56 2000 Received: from mail.xnet.com (quake.xnet.com [198.147.221.67]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA14070 for ; Mon, 28 Feb 2000 01:38:55 -0500 Received: from [205.243.139.24] (chamot.chamotlabs.com [205.243.139.24]) by mail.xnet.com (8.9.3+Sun/XNet-3.0R) with ESMTP id AAA25643; Mon, 28 Feb 2000 00:38:45 -0600 (CST) X-Sender: chamot@mail.xnet.com (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 28 Feb 2000 00:42:07 -0600 To: Computational Chemistry List From: Ernest Chamot Subject: CCL:The "birth-year" of computational chemistry? Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id BAA14071 This discussion has been interesting because, as Dominic Ryan pointed out: >. . . . It depends of course on just >what you call computational chemistry. Use of the term to mean: the ability to describe a chemical or chemical process mathematically (Theoretical Chemistry? Pople's & Ryan's point of view?), vs. actually carrying out the necessary computation (Calculational Chemistry?) The use of computers by chemists (analyzing data, etc.; Computers in Chemistry?) vs. modeling a chemical or chemical process with the computer (Molecular Modeling?). Use of "Computer" in the original, more general sense (a machine that returns a numerical result; Marchesa's point of view?), vs. a more modern meaning (understood to refer to electronic, digital computers?) Etc. IMHO, what makes Computational Chemistry distinct, is that our chemical theories have been implemented in software, and computer hardware has developed that can run that software, to the point that it is practical to routinely APPLY theory to accurately model molecular structure and chemical processes, and to calculate numerical results which were previously only available experimentally. So from that point of view, the "Birth" of Computational Chemistry must be when these theories _started_ being converted into software and run on the type of computer hardware that _ultimately_ became fast enough to _routinely_ model chemistry. So I think Lingran's second question comes close to defining the birth: >2. Who wrote the first quantum chemistry program? The only thing I would add, is that since only electronic, digital computers have been developed to be programmable and fast enough to routinely do these calculations, I would say the birth year is the year that someone first coded and ran a quantum chemistry (or other molecular modeling) program on an electronic, digital computer. The worlds first electronic, digital computer, ENIAC (Electronic Numeric Integrating Automatic Computer), was constructed at the University of Pennsylvania in 1945, this sets an early limit for the birth of Computational Chemistry. With this point of view in mind, I have some inside information (albeit second-hand) about the early days, that is relevant. I have a close relationship with one of the programming pioneers at Argonne National Laboratories. Cynthia Chamot (yes, this is my Mother, and I'm quite proud of her) was one of the early programmers hired by Argonne to program the third, all electronic, digital computer ever built, AVIDAC. AVIDAC (Argonne's Version of the Institute's Digital Automatic Computer) was constructed around 1950, only 5 years after ENIAC. (Argonne's second computer, by the way, was named "George.") She recalls working as part of a team with several others (including Ruth Freshour & Gerry Duffy) in the Applied Math Division, to develop code for John Weil in the Chemistry Division, by 1956. She specifically remembers the need for part of the code to find eigenvalues and invert 13x13 matrices with only 512 "words" (not K) of memory to work in! She isn't sure whether this was a QM calculation, but it looks like Computational Chemistry had started at Argonne sometime between 1950 and 1956. Prior to that, the military used computers on the Atomic Bomb project, as Richard Gillian mentioned: >I seem to recall, that Monte Carlo methods invented during the >Atom Bomb project in the 40's may have been the first electronic >computer calculations on condensed matter, although they may not qualify as >chemistry. I remember a facinating talk by W. Wood (Los Alamos) at a computer I know one of the earliest uses was to analyze the probability of one nuclear reaction triggering multiple nuclear reactions, to determine exactly what constituted a critical mass. Is this the 'Monte Carlo" calculation referred to in Gillian's reference? If so, I would consider this a Computational Physics or statistical computation rather than Computational Chemistry. If it really is a Chemistry code, then the birth of Computational Chemistry may be before 1950: as early as 1945. EC --- Ernest Chamot Chamot Laboratories, Inc. 530 E. Hillside Rd. Naperville, Illinois 60540 (630)637-1559 echamot@chamotlabs.com http://www.chamotlabs.com/cl From chemistry-request@server.ccl.net Mon Feb 28 06:06:07 2000 Received: from angelos.phc.chalmers.se (angelos.phc.chalmers.se [129.16.97.41]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA15219 for ; Mon, 28 Feb 2000 06:06:06 -0500 Received: from fkrs2.phc.chalmers.se (fkrs2.phc.chalmers.se [129.16.97.48]) by angelos.phc.chalmers.se (8.9.3/8.9.3) with ESMTP id MAA12075; Mon, 28 Feb 2000 12:05:54 +0100 Received: (from svedung@localhost) by fkrs2.phc.chalmers.se (8.8.8/8.8.8) id MAA17233; Mon, 28 Feb 2000 12:05:52 +0100 Date: Mon, 28 Feb 2000 12:05:50 +0100 (MET) From: Harald Svedung To: Ernest Chamot cc: Computational Chemistry List Subject: Re: CCL:The "birth-year" of computational chemistry? In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all! Ernest Chamot writes about some trial definitions on some cc-related terms. Maby it's a little unfortunate that the term Molecular Modeling has become limited to the use of computers as the term says nothing about using any means of numerical descriptions what so ever. Yes, numerical meassures are practical to use, and digital, even electronic, computers are what we often think of in terms of tools, but the spring-and-ball contraption is, allthough a rugh and classical one, a modell of a molecular system and to handel it is therefore to do Molecular Modeling. There is of course Computational Molecular Modeling with the 'Computational' being implicit. ;-) /Harald Harald Svedung (Ph.Lic.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897, +46-709223206 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ From chemistry-request@server.ccl.net Mon Feb 28 08:12:35 2000 Received: from ns.mnc.md (root@ns.mnc.md [212.0.192.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA16636 for ; Mon, 28 Feb 2000 08:10:27 -0500 Received: from ppp-011.mnc.md (ppp-011.mnc.md [212.0.193.11]) by ns.mnc.md (8.8.7/8.8.7) with ESMTP id PAA25678 for ; Mon, 28 Feb 2000 15:09:39 +0200 Date: Mon, 28 Feb 2000 15:11:53 +0200 From: Mike Peleah X-Mailer: The Bat! (v1.39) Reply-To: Mike Peleah X-Priority: 3 (Normal) Message-ID: <17633.000228@mnc.md> To: chemistry@ccl.net Subject: Programm to add H to XRay data Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit +======================---------------- --- -- - - - - . | Dear chemistry, : . I received XRay data without H atoms coordinates. Is there a programm to add H to XRay data? Binaries for DOS/Win or C/C++ sources are perfect. Best regards, Mike mailto:mike@mnc.md . : | . - - - - -- --- ----------------======================+ From chemistry-request@server.ccl.net Mon Feb 28 08:19:37 2000 Received: from ms.dicp.ac.cn ([159.226.159.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA16711 for ; Mon, 28 Feb 2000 08:19:31 -0500 Received: from lgh ([159.226.159.123]) by ms.dicp.ac.cn (8.8.5/SCO5) with SMTP id VAA20604 for ; Mon, 28 Feb 2000 21:18:24 +0800 (CST) Message-Id: <200002281318.VAA20604@ms.dicp.ac.cn> Date: Wed, 1 Mar 2000 21:20:43 -0800 From: li guo hui Reply-To: chenhua@ms.dicp.ac.cn To: "CHEMISTRY@ccl.net" Subject: bonds and connectivities in molecule? Organization: Dalian Institute of Chemical Physics X-mailer: FoxMail 2.1 [cn] Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear Netters: i would like to know what is the true definition of bond, this question can also be given in the following: given a file only including coordinates of atoms in molecule, there are not connectivities between atoms in molecule, just from this file how can i find the bonds or connectivities? using Van der walls radius or covalance radius of atoms or some results of population analysis from theoretical calcualtion? thank you Li Guo Hui State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical Physics Liao Ning Province, P.R.China Mailing Address: Room 715 Xing Hai Third Street, 59 # Sha He Kou District Dalian, Liaoning Province P.R.China, 116023 From chemistry-request@server.ccl.net Mon Feb 28 03:38:28 2000 Received: from rzcomm1.rz.tu-bs.de (rzcomm1.rz.tu-bs.de [134.169.9.107]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA14575 for ; Mon, 28 Feb 2000 03:38:28 -0500 Received: from tu-bs.de (pc1.org-chem.nat.tu-bs.de [134.169.19.154]) by rzcomm1.rz.tu-bs.de (8.9.3 (PHNE_18979)/8.9.3) with ESMTP id JAA00644; Mon, 28 Feb 2000 09:36:11 +0100 (MET) Message-ID: <38BA427D.212ED5F8@tu-bs.de> Date: Mon, 28 Feb 2000 09:40:13 +0000 From: =?iso-8859-1?Q?J=F6rg?= Grunenberg X-Mailer: Mozilla 4.61 [en] (WinNT; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: Ernest Chamot , CHEMISTRY@ccl.net Subject: Re: CCL:The "birth-year" of computational chemistry? References: Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Ernest Chamot wrote: > > The worlds first electronic, digital computer, ENIAC (Electronic Numeric Integrating Automatic Computer), was constructed at the University of Pennsylvania in 1945, this sets an early limit for the birth of Computational Chemistry. > Dear Ernest Chamot maybe the ENIAC was the first computer in the world. The first computer in europe, Z3 (Zuse 3) was finished by Konrad Zuse in 1941 (Berlin, Germany). J. G. -- Jörg Grunenberg, Org. Chemie, Hagenring 30, 38106 Braunschweig email: Joerg.Grunenberg@tu-bs.de phone: +49 531 391 5252 URL: http://www.tu-bs.de/institute/org-chem/grunenberg/grunenberg.html From chemistry-request@server.ccl.net Mon Feb 28 03:39:27 2000 Received: from schilling.ucdavis.edu (schilling.ucdavis.edu [169.237.105.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA14587 for ; Mon, 28 Feb 2000 03:39:26 -0500 Received: from kappa.ucdavis.edu (kappa.ucdavis.edu [169.237.38.55]) by schilling.ucdavis.edu (8.9.3/8.9.3/IT4.3.1) with ESMTP id AAA09198 for ; Mon, 28 Feb 2000 00:39:16 -0800 (PST) Received: from kappa.ucdavis.edu (localhost [127.0.0.1]) by kappa.ucdavis.edu (8.9.3/UCD4.0.1) with ESMTP id AAA07455 for ; Mon, 28 Feb 2000 00:39:16 -0800 (PST) Sender: medvedev@kappa.ucdavis.edu Message-ID: <38BA3434.EF357B78@kappa.ucdavis.edu> Date: Mon, 28 Feb 2000 00:39:16 -0800 From: "Dmitry M. Medvedev" X-Mailer: Mozilla 4.61 [en] (X11; U; IRIX64 6.2 IP28) X-Accept-Language: ko, en MIME-Version: 1.0 To: chemistry@ccl.net Subject: MS radii for Cu,Fe and Mg Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello! Can anybody give me the values of radii of Cu, Fe and Mg atoms for the Connoly's MS program? Thanks, Dmitry From chemistry-request@server.ccl.net Mon Feb 28 05:51:37 2000 Received: from balder.nilu.no (balder.nilu.no [128.39.104.34]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA15160 for ; Mon, 28 Feb 2000 05:51:37 -0500 Received: from afrodite.no. (afrodite.nilu.no) by balder.nilu.no (Sun Internet Mail Server sims.3.5.1998.08.08.00.06) with ESMTP id <0FQM00645ZHW5U@balder.nilu.no> for chemistry@ccl.net; Mon, 28 Feb 2000 11:51:32 +0100 (MET) Received: from eshpc (eshpc.nilu.no. [128.39.66.15]) by afrodite.no. (8.9.1b+Sun/8.9.1) with SMTP id LAA06525 for ; Mon, 28 Feb 2000 11:52:40 +0100 (MET) Date: Mon, 28 Feb 2000 11:51:14 +0100 From: =?iso-8859-1?Q?Eldbj=F8rg_Sofie_Heimstad?= Subject: Interpretation of certain local MO-descriptors To: CCL Reply-to: =?iso-8859-1?Q?Eldbj=F8rg_Sofie_Heimstad?= Message-id: <012001bf81d9$bc0b3280$0f422780@nilu.no> MIME-version: 1.0 X-Mailer: Microsoft Outlook Express 5.00.2314.1300 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8BIT X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 X-Priority: 3 Local atomic MO-descriptors, I am especially interesting in the evaluation and interpretation of the local descriptors FN (nucleophilic frontier electron density), FE (electrophilic frontier electron density), SN (nucleophilic superdelocalisability), SE (electrophilic superdelocalisability). I have a version of MOPAC where I can extract these properties, but I have some problems understanding the interpretation of the extracted values. I wonder if one should evaluate the ABSOLUTE values or not (maybe this will depend on how the equations are implemented in the different programs?). Many thanks in advance, ######################################### Eldbjørg S. Heimstad NILU Norwegian Institute for Air Research The Polar Environmental Centre N-9296 Tromsø, Norway Tel. +47-77 75 03 75 Fax. +47-77 75 03 76 E-mail: Eldbjorg.Sofie.Heimstad@nilu.no Web: http://www.nilu.no ######################################### From chemistry-request@server.ccl.net Mon Feb 28 09:20:23 2000 Received: from judy.ic.ac.uk (judy.ic.ac.uk [155.198.5.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA17172 for ; Mon, 28 Feb 2000 09:20:21 -0500 Received: from juliet.ic.ac.uk ([155.198.5.4]) by judy.ic.ac.uk with esmtp (Exim 2.12 #1) id 12PR1k-00050m-00 for CHEMISTRY@ccl.net; Mon, 28 Feb 2000 14:20:00 +0000 Received: from origin.ch.ic.ac.uk ([155.198.224.252] helo=chcmga.ch.ic.ac.uk) by juliet.ic.ac.uk with esmtp (Exim 2.12 #1) id 12PR1i-00043H-00 for CHEMISTRY@ccl.net; Mon, 28 Feb 2000 14:19:58 +0000 Received: from rzepa.ch.ic.ac.uk ([155.198.224.86]) by chcmga.ch.ic.ac.uk with esmtp (Exim 2.02 #1) id 12PR1j-0012cI-00; Mon, 28 Feb 2000 14:19:59 +0000 Mime-Version: 1.0 X-Sender: rzepa@argon.ch.ic.ac.uk Message-Id: In-Reply-To: References: Date: Mon, 28 Feb 2000 14:15:42 +0000 To: CHEMISTRY@ccl.net From: "Rzepa, Henry" Subject: Re: CCL:The "birth-year" of computational chemistry? Content-Type: text/plain; charset="us-ascii" >.. The worlds first electronic, digital computer, ENIAC (Electronic Numeric Integrating Automatic Computer), was constructed at the University of Pennsylvania in 1945, this sets an early limit for the birth of Computational Chemistry. A rather US centric claim. There was certainly a computer built by Turing well before 1945 at Bletchley park, to decode the German Enigma ciphers which probably qualifies. Turing was also associated with Manchester University, that I believe also has a prior claim to ENIAC. No doubt reference to the textbooks (mine are at home and I write this from work) will clarify this issue. Apologies for being slightly off topic! -- Henry Rzepa. +44 (0)20 7594 5774 (Office) +44 (0)20 7594 5804 (Fax) Dept. Chemistry, Imperial College, London, SW7 2AY, UK. http://www.ch.ic.ac.uk/rzepa/ From chemistry-request@server.ccl.net Mon Feb 28 10:04:32 2000 Received: from nic.upatras.gr (nic.upatras.gr [150.140.129.30]) by server.ccl.net (8.8.7/8.8.7) with SMTP id KAA17564 for ; Mon, 28 Feb 2000 10:04:28 -0500 Received: (qmail 18911 invoked from network); 28 Feb 2000 15:04:06 -0000 Received: from pythagoras.physics.upatras.gr (150.140.159.71) by nic.upatras.gr with SMTP; 28 Feb 2000 15:04:06 -0000 Received: (qmail 5968 invoked from network); 28 Feb 2000 14:59:30 -0000 Received: from demokritos.physics.upatras.gr (HELO demokritos) (150.140.158.10) by pythagoras.physics.upatras.gr with SMTP; 28 Feb 2000 14:59:30 -0000 Message-ID: <00a301bf81fd$233a5e40$0a9e8c96@demokritos.physics.upatras.gr> From: "pythagoras" To: Subject: polarizability and dielectric constant Date: Mon, 28 Feb 2000 17:04:40 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-7" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.72.3110.1 X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Dear CCLers My question is: How can one compute the dielectric constant of a cluster? I am interested semiconductor clusters. I can imagine that polarizability should be calculated first and then by implementing some formula one gets the dielectric constant. I am not so sure about what is the correct formula. would the clausious - Mossoti realation be good enough? Thanks in advance From chemistry-request@server.ccl.net Mon Feb 28 11:11:13 2000 Received: from postoffice.npac.syr.edu (postoffice.npac.syr.edu [128.230.7.230]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA18019 for ; Mon, 28 Feb 2000 11:11:13 -0500 Received: from snake.npac.syr.edu (snake.npac.syr.edu [128.230.162.60]) by postoffice.npac.syr.edu (8.9.3/8.9.3) with ESMTP id LAA22282; Mon, 28 Feb 2000 11:10:57 -0500 (EST) Received: from npac.syr.edu (bernhold@localhost) by snake.npac.syr.edu (8.9.3/8.9.3) with ESMTP id LAA98588; Mon, 28 Feb 2000 11:10:57 -0500 (EST) Message-Id: <200002281610.LAA98588@snake.npac.syr.edu> X-Authentication-Warning: snake.npac.syr.edu: bernhold owned process doing -bs Reply-to: bernhold@npac.syr.edu To: CHEMISTRY@ccl.net cc: bernhold@npac.syr.edu Subject: Re: CCL:The "birth-year" of computational chemistry? In-reply-to: Message from "Rzepa, Henry" of "Mon, 28 Feb 2000 14:15:42 GMT." MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-ID: <98409.951754256.1@npac.syr.edu> Date: Mon, 28 Feb 2000 11:10:56 -0500 From: "David E. Bernholdt" I don't want to enter this fray except to say that one must be careful to distinguish betweeen (a) analog and digital computers, and (b) purpose-specific and general programmable computers. Many early computers were hardwired for specific tasks. I think you're free to argue as much about the definition of the earliest computer as you are about what constituted computational chemistry :-) Incidentally, I know that Iowa State U claims that that the Atanasoff-Berry Computer (built 1937-1942) was the first _digital_ computer, predating ENIAC. (http://www.scl.ameslab.gov/ABC/ABC.html) -- David E. Bernholdt | Email: bernhold@npac.syr.edu Northeast Parallel Architectures Center | Phone: +1 315 443 3857 111 College Place, Syracuse University | Fax: +1 315 443 1973 Syracuse, NY 13244-4100 | URL: http://www.npac.syr.edu From chemistry-request@server.ccl.net Mon Feb 28 12:08:47 2000 Received: from gate-sl1.mdli.com (ns2.mdli.com [208.200.221.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA18384 for ; Mon, 28 Feb 2000 12:08:47 -0500 Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id JAA28145 for ; Mon, 28 Feb 2000 09:08:31 -0800 (PST) Received: from puffin.mdli.com(191.254.19.10) by gate-sl1.mdli.com via smap (V2.1) id xma028143; Mon, 28 Feb 00 09:08:28 -0800 Received: from shepherd.mdli.com by puffin.mdli.com (980427.SGI.8.8.8/BCH1.0) id JAA06514; Mon, 28 Feb 2000 09:08:27 -0800 (PST) Received: from mdli.com (ostrich.mdli.com [191.254.14.135]) by shepherd.mdli.com with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2650.21) id FTG15TA2; Mon, 28 Feb 2000 09:08:27 -0800 Sender: lchen@mdli.com Message-ID: <38BAAB8A.3B2A0C6B@mdli.com> Date: Mon, 28 Feb 2000 09:08:26 -0800 From: Lingran Chen Organization: MDL Information Systems, Inc. X-Mailer: Mozilla 4.07C-SGI [en] (X11; I; IRIX 6.5 IP22) MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Re: CCL:The "birth-year" of computational chemistry? References: <200002281610.LAA98588@snake.npac.syr.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit If you are interested in the History of Computer, you may check the following web site. http://ox.compsoc.net/~swhite/timeline.html However, please be warned that some dates may not be absolutely correct! -Lingran David E. Bernholdt wrote: > > I don't want to enter this fray except to say that one must be careful > to distinguish betweeen (a) analog and digital computers, and (b) > purpose-specific and general programmable computers. Many early > computers were hardwired for specific tasks. I think you're free to > argue as much about the definition of the earliest computer as you are > about what constituted computational chemistry :-) > > Incidentally, I know that Iowa State U claims that that the > Atanasoff-Berry Computer (built 1937-1942) was the first _digital_ > computer, predating ENIAC. (http://www.scl.ameslab.gov/ABC/ABC.html) > > -- > David E. Bernholdt | Email: bernhold@npac.syr.edu > Northeast Parallel Architectures Center | Phone: +1 315 443 3857 > 111 College Place, Syracuse University | Fax: +1 315 443 1973 > Syracuse, NY 13244-4100 | URL: http://www.npac.syr.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 Mon Feb 28 09:55:24 2000 Received: from sc2a.unige.ch (sc2a.unige.ch [129.194.48.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA17480 for ; Mon, 28 Feb 2000 09:55:24 -0500 Received: from PC-Pascal.unige.ch ([129.194.52.113]) by sc2a.unige.ch (PMDF V5.2-32 #37940) with SMTP id <01JMG359QYQW004HIH@sc2a.unige.ch> for chemistry@www.ccl.net; Mon, 28 Feb 2000 15:55:07 MET-DST Date: Mon, 28 Feb 2000 15:55:07 +0100 From: pascal boulet Subject: Summary on oscillator strengths in TD-DFT. To: ccl Message-id: <00df01bf81fb$cdf93920$7134c281@PC-Pascal.unige.ch> MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft MimeOLE V4.72.3110.3 X-Mailer: Microsoft Outlook Express 4.72.3110.5 Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 8BIT X-Priority: 3 X-MSMail-priority: Normal Dear CCL'ers, Few weeks ago I send a question concerning the reliability of oscillator strengths in TD-DFT. Here is the answer I get (thank you Prof. Stefan Grimme): >>>>>>> Dear Pascal, to my knowledge there is no systematic investigation on f-values with TDDFT. This makes sense because the systems for which TDDFT is usually used are quite large so that accurate exp. or theor. f-values are difficult to obtain. From my experience it turned out that the TDDFT f-values are quite reliable if the state is reasonably described by the method. They are usually better than those from CIS (because the RPA type equations solved satisfy certain sum rules) and may also be better than those from RPA (because the KS-orbitals are better). Care should be taken if states with diffuse(Rydberg) character are considered. A (however not too meaningfull) hint on the accuracy can be obtained by comparison of f(L) and f(V) (should be identical in a complete basis). Stefan ___________________________________________ Prof. Dr. Stefan Grimme Organisch-Chemisches Institut (Abt. Theoretische Chemie) Westfaelische Wilhelms-Universitaet Corrensstrasse 40 D-48149 Muenster Tel (+49)-251-83 36512/33241 Fax (+49)-251-83 36515 Email:grimmes@uni-muenster.de ___________________________________________ <<<<<<< ****************************************************************** Pascal BOULET Pascal.Boulet@chiphy.unige.ch Département de Chimie-Physique Université de Genève 30, Quai Ernest-Ansermet CH-1211 Genève 4 tel: (+41) 22 702 65 77 or (+41) 22 702 65 32 fax: (+41) 22 702 65 18 and Université Claude Bernard Lyon 1 43, Bd du 11 Novembre 1918 69622 Villeurbanne Cedex France **************************************************************** From chemistry-request@server.ccl.net Mon Feb 28 12:07:42 2000 Received: from srvnt01.osmetech.plc.uk (aromascn.demon.co.uk [158.152.95.246]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA18366 for ; Mon, 28 Feb 2000 12:07:41 -0500 Received: by SRVNT01 with Internet Mail Service (5.0.1461.28) id ; Mon, 28 Feb 2000 17:05:35 -0000 Message-ID: <09433A5B7967D3119BE30090278D1123086CFE@SRVNT01> From: Tom Hawkins To: CHEMISTRY@ccl.net Subject: RE: The "birth-year" of computational chemistry? Date: Mon, 28 Feb 2000 17:05:35 -0000 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1461.28) Content-Type: text/plain; charset="iso-8859-1" David E. Bernholdt [bernhold@npac.syr.edu] said: >I don't want to enter this fray except to say that one must be careful >to distinguish betweeen (a) analog and digital computers, and (b) >purpose-specific and general programmable computers. Many early >computers were hardwired for specific tasks. Manchester celebrated the 50th anniversary of the first digital stored program computer (the 'Baby') in 1998: http://www.computer50.org/ Among the celebrations was a competition to write a program for the first machine - see details on http://www.cs.man.ac.uk/prog98/ where John Sargeant (ex- competition coordinator) says: "In my view, "stored-program computer" (i.e. "computer-with-software") is a tautology, given the modern usage of the word "computer". It's difficult to imagine running a competition like this for any of the "computers" which existed before the Baby. And we've seen that the store was (just) big enough to make interesting programs possible. So if anybody else claims to have The World's First Computer, ask them for details of their programming competition. " Dr Tom Hawkins Osmetech plc Sensor Technologist Electra House, Electra Way, Crewe CW1 6WZ thawkins@osmetech.plc.uk Tel +44(0)1270 216444 Fax +44(0)1270 216030 From chemistry-request@server.ccl.net Mon Feb 28 12:12:15 2000 Received: from runner.ucdavis.edu (root@runner.ucdavis.edu [169.237.105.37]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA18437 for ; Mon, 28 Feb 2000 12:12:15 -0500 Received: from localhost (kylan@localhost [127.0.0.1]) by runner.ucdavis.edu (8.9.3/8.9.3/IT4.3.1) with ESMTP id JAA23361 for ; Mon, 28 Feb 2000 09:11:59 -0800 (PST) Date: Mon, 28 Feb 2000 09:11:59 -0800 (PST) From: William Cope X-Sender: kylan@runner.ucdavis.edu To: chemistry@ccl.net Subject: CCL:Summary--Gaussian Basis Sets for Tin (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Summary of responses to 02/16/2000: Does anyone know about a gaussian basis set for tin that is larger than 3-21G*? A 6-31G* basis set would be ideal. Feel free to e-mail me directly, replies will be summarized and posted here. Wil. 1) a basis set library which includes tin at: www.tcm.phy.cam.ac.uk/~mdt26/crystal.html Mainly for solids, so reoptimization of valence functions may be necessary. (Michael Towler- University of Cambridge) 2) EMSL Laboratory Pacific National Laboratory http://www.emsl.pnl.gov:2080/forms/basisform.html or http://wserv1.dl.ac.uk:800/emsl_pnl/basisform.html This was suggested by several people. STO-3G 3-21G WTBS LANL2DZ ECP SBKJC VDZ ECP CRENBL ECP Stuttgart RLC ECP DZVP (DFT Orbital) DeMon Coulomb Fitting DGauss A1 DFT Coulomb Fitting DGauss A1 DFT Exchange Fitting Ahlrichs Coulomb Fitting Huzinaga Polarization 3) If you are happy to perform ECP calculations then the following basis sets may be of interest: LANL2DZ H-La,Hf-Au,U-Pu SBKJC VDZ H-Ce,Hf-Rn CRENBL H,Li-Np Stuttgart RLC Li-Ne, Na-Ar, K-Ca,Zn-Kr, Rb-Zr,In-Xe Cs-Ba,Hg-Rn Ac-Md (Huub Van Dam--CCLRC Daresbury Laboratory) 4) There's a 43333/4333/43 basis set, which could be uncontracted to 4333111/433111/43 (shouldn't have to uncontract a filled d-shell on a tin) in Huzinaga's "Physical Sciences Data 16:Gaussian Basis Sets for Moleculer Calculations". That would get you something between a 4-31G and a 6-311G. I've used these, with the mentioned decontraction, plus polarization d and diffuse functions when I need an all electron basis set for 4th row elements. (Frederick P. Arnold, Jr.--University of Chicago) Any further suggestions will be welcomed. (Wil Cope--University of California, Davis) From chemistry-request@server.ccl.net Mon Feb 28 12:13:06 2000 Received: from batch13.uni-muenster.de (BATCH13.UNI-MUENSTER.DE [128.176.188.111]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA18446 for ; Mon, 28 Feb 2000 12:13:05 -0500 Received: from asterix.uni-muenster.de (ASTERIX.UNI-MUENSTER.DE [128.176.188.90]) by batch13.uni-muenster.de (Postfix) with ESMTP id 9FD291055 for ; Mon, 28 Feb 2000 18:12:49 +0100 (MEZ) Received: by asterix.uni-muenster.de (Postfix, from userid 40127) id A79B2B80A; Mon, 28 Feb 2000 18:12:49 +0100 (MEZ) Subject: XLF 6.1 with -O4 (additional comment) To: chemistry@ccl.net Date: Mon, 28 Feb 2000 18:12:49 +0100 (MEZ) X-Mailer: ELM [version 2.4ME+ PL60 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Message-Id: <20000228171249.A79B2B80A@asterix.uni-muenster.de> From: cml@uni-muenster.de (Christian Mück-Lichtenfeld) Dear colleagues, this comment follows my question on compling Gaussian98 Rev. A7 with the XLF 6.1 Compiler using optimization level -O4, which resulted in runtime errors. We have got the same problem with Turbomole, which strongly implies that the errors of the compiled programs have in some way to be connected with the compiler we use on the specific hardware platform (IBM RS6000 43P 260 / AIX 4.3.3). So I extend my original question and ask anyone who has tried to compile a program with XLF using -O4 to give me some information about his/her experiences. Best wishes to all of you Christian Mueck-Lichtenfeld ---------------------------------------------- Dr. Christian Mueck-Lichtenfeld Westfaelische Wilhelms-Universitaet Organisch-Chemisches Institut Corrensstrasse 40 D-48149 Muenster, Germany cml@uni-muenster.de | +49 251 83 33239 ---------------------------------------------- From chemistry-request@server.ccl.net Mon Feb 28 13:01:46 2000 Received: from mail.eecs.uic.edu (mail.eecs.uic.edu [131.193.32.27]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA19115 for ; Mon, 28 Feb 2000 13:01:46 -0500 Received: from bert.eecs.uic.edu (bert.eecs.uic.edu [131.193.40.32]) by mail.eecs.uic.edu (8.9.3/8.9.3) with ESMTP id LAA24965; Mon, 28 Feb 2000 11:59:30 -0600 (CST) Received: (from tj@localhost) by bert.eecs.uic.edu (8.9.3/8.9.3) id MAA25376; Mon, 28 Feb 2000 12:01:27 -0600 (CST) From: TJ ODonnell Message-Id: <200002281801.MAA25376@bert.eecs.uic.edu> Subject: The "birth year" of computational chemistry To: chemistry@ccl.net Date: Mon, 28 Feb 100 12:01:27 -0600 (CST) Cc: tjo@acm.org X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Perhaps we should distinguish between analog, digital and human computers, as well. Some of the first applications of quantum theory to chemisty (to molecules as opposed to atoms) were carried out by Mulliken. I'm not sure if I have it right, but the story goes that Mulliken's father (a mathematician?) actually performed the computations using pencil and paper. And it's certainly true that people have been thinking of computational chemistry for a long time. Here are two favorite quotes of mine from the 19th century. "We are perhaps not far removed from the time when we shall be able to submit the bulk of chemical phenomena to calculation." - Joseph Louis Gay-Lussac, Memoires de la Societe d'Arcueil 2:207 (1808) "All of chemistry, and with it crystallography, would become a branch of mathematical analysis which, like astronomy, taking its constants from observation, would enable us to predict the character of any new compound and possibly the source from which its formation might be anticipated." - Charles Babbage, 1838, quoted in Faster than Thought, B. V. Bowden, ed., Sir Isaac Pitman & Sons, Ltd., London, 1953, p. 12. Two more quotes are at: http://www.eecs.uic.edu/~tj/quotes.html#computational_chemistry TJ O'Donnell tjo@acm.org From chemistry-request@server.ccl.net Mon Feb 28 12:34:46 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA18796 for ; Mon, 28 Feb 2000 12:34:46 -0500 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JMFW5EDTXI001BCN@trentu.ca> for chemistry@ccl.net; Mon, 28 Feb 2000 12:34:24 EST Date: Mon, 28 Feb 2000 12:38:09 -0500 From: elewars Subject: Re:REPLY TO HOW TO FIND BONDS To: chemistry@ccl.net Message-id: <38BAB281.6C0D3662@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en References: <200002281318.VAA20604@ms.dicp.ac.cn> Hello, So far as I know there is no "true definition" of a bond. At one level the concept is simple, at another level sophisticated. Given the cartesian coordinates of a molecule, the simplest way to get the "bonds" is to draw a line between all pairs of nuclei within a distance that experience or general agreement says is bonding; there are programs that will do this (e.g. Molwin, some versions of Spartan). This shows you what the molecule looks like, which is sometimes all you want. Of course bonds can be assigned from calculated bond order, determined by the coefficients of the basis functions in the occupied MOs (e.g. Lo:wdin B.O., Meyer B.O., Mulliken B. O), or from an analysis of the calculated electron density: AIM analysis--atoms in molecules (Bader analysis). EL ===== li guo hui wrote: > Dear Netters: > i would like to know what is the true definition of bond, this question can also be given in the following: > given a file only including coordinates of atoms in molecule, there are not connectivities between atoms in molecule, just from > this file how can i find the bonds or connectivities? using Van der walls radius or covalance radius of atoms or some results of > population analysis from theoretical calcualtion? > > thank you > > > Li Guo Hui > State Key Laboratory of Molecular Reaction Dynamics > Dalian Institute of Chemical Physics > Liao Ning Province, P.R.China > > Mailing Address: > Room 715 > Xing Hai Third Street, 59 # > Sha He Kou District > Dalian, Liaoning Province > P.R.China, 116023 > > -= 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 Mon Feb 28 15:03:02 2000 Received: from mailoff.mtu.edu (campus1.mtu.edu [141.219.69.101]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA20198 for ; Mon, 28 Feb 2000 15:03:01 -0500 Received: from mail.mtu.edu (campus0.mtu.edu [141.219.69.100]) by mailoff.mtu.edu (8.9.3/8.9.3) with ESMTP id PAA01522 for ; Mon, 28 Feb 2000 15:02:44 -0500 (EST) Received: from abyss1.cee.mtu.edu (abyss1.cee.mtu.edu [141.219.57.61]) by mail.mtu.edu (8.9.3/8.9.3) with ESMTP id PAA24864 for ; Mon, 28 Feb 2000 15:02:42 -0500 (EST) Received: from cepc17 (cepc17.cee.mtu.edu [141.219.58.71]) by abyss1.cee.mtu.edu (8.8.8/8.8.8/mturelay-1.2) with SMTP id PAA18776 for ; Mon, 28 Feb 2000 15:02:42 -0500 (EST) X-Authentication-Warning: abyss1.cee.mtu.edu: Host cepc17.cee.mtu.edu [141.219.58.71] claimed to be cepc17 Message-Id: <3.0.6.32.20000228150248.00943630@pop.cee.mtu.edu> X-Sender: ssanongr@pop.cee.mtu.edu X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Mon, 28 Feb 2000 15:02:48 -0500 To: chemistry@ccl.net From: Sompop Sanongraj Subject: Need some helps for adsorption energy Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi all I try to apply the computational calculation for adsorption field. First, I try to calculate adsorption interaction (at zero coverage) between noble gases (He, Ne, Ar and Kr) and the graphite lattice (7 rings) as shown in Figure below. ____ / \ ____/ \____ / \ / \ / \____/ \ \ / \ / \____/ o \____/ / \ / \ / \____/ \ \ / \ / \____/ \____/ \ / \____/ Where (o) in the center denotes the atom of noble gas above the ring cluster representing the graphite. To do this, I optimized and calculated the energy of the graphite lattice(E1), each noble gas (E2) and the merged system between graphite lattice and each noble gas (E3). For each step, the methods and basis sets are the same for calculating E1, E2 and E3. Then I simply calculated the adsorption interaction energy by E3-(E1+E2). The optimization methods basis sets (I used gaussian 98, A.7) and the results are shown below. Adsorption Interaction Energy (E3-(E1+E2)), cal/mole Methods and basis sets He Ne Ar Kr RHF/6-311g(d) -2.07078 -19.39004 -17.06826 -13.93071 RHF/6-311g(d)//B3LYP/6-311g(d) -308.92293 -17.50751 234.50030 793.98777 B3LYP/STO-3g -4.64357 -2.51004 112.95171 48.82024 B3LYP/6-311g(d,p) -22.40209 -570.34338 -22.08833 -44.11392 For the expected result, we should obtain the linear relationship between the adsorption energy and the atomic no. of noble gas because the dispersion interaction is dominant (theorrtically, the dispersion interaction depends on polarizability). Also the sign of adsorption interaction should be negative because it supposes to be released energy. I got no luck. As you can see from my results, there are no methods and basis sets that the results will follow the expected result. Can anybody give me some suggestion about the method or basis set that I used or anything that I should aware of when I do this kind of calculation? Thanks in advance dom Sompop Sanongraj 208 Church Street Hancock MI 49930. TEL: (906) 482 9377 From chemistry-request@server.ccl.net Mon Feb 28 15:26:06 2000 Received: from sirocco.cc.mcgill.ca (sirocco.CC.McGill.CA [132.206.27.12]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA20373 for ; Mon, 28 Feb 2000 15:26:06 -0500 Received: from ariya430 (ariya430.Chem.McGill.CA [132.206.175.28]) by sirocco.cc.mcgill.ca (8.9.1/8.9.1) with SMTP id PAA07028; Mon, 28 Feb 2000 15:25:39 -0500 (EST) Message-Id: <200002282025.PAA07028@sirocco.cc.mcgill.ca> From: "Alexei Khalizov" Organization: Chemistry Dept., McGill University To: hocquet@lpbc.jussieu.fr Date: Mon, 28 Feb 2000 15:25:39 -0500 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Re: CCL:NBO intermolecular interactions CC: CHEMISTRY@ccl.net Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01d) Hi Alexandre, The paper you are looking for is: Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926. So, the year was wrong! Regards, Alexei AH> Dear CCLers, AH> As I was browsing the Weinhold NBO web page as recently advised AH> (courtesy of Alexei Khalizov), i was puzzled to see in the reference AH> list a publication : AH> a.. Intermolecular Interactions From A Natural Bond Orbital, AH> Donor-Acceptor Viewpoint. A. E. Reed, L. A. Curtiss, and F. Weinhold, AH> Chem. Revs. 88, 899 (1998) AH> which i eventually could not find at this reference. AH> Does any CCLer have a rational explanation for this ? Does a publication AH> on this topic actually exist ? AH> Thanks in advance AH> Alexandre HOCQUET AH> Laboratoire de Physicochimie Biomol=E9culaire et Cellulaire AH> ESA CNRS 7033 AH> hocquet@lpbc.jussieu.fr AH> Fax: 33 144277560 AH> LPBC, case courrier 138 AH> 4 Place Jussieu, 75252 PARIS Cedex 05, France AH> -= This is automatically added to each message by mailing script =- AH> CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY- REQUEST@ccl.net -- To Admins AH> MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH AH> CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 AH> Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net ------------------------- Dr. Alexei Khalizov Departments of Chemistry McGill University, 801 Sherbrooke St. W., Montreal, Quebec, CANADA, H3A 2K6 From chemistry-request@server.ccl.net Mon Feb 28 16:26:28 2000 Received: from crab.rutgers.edu (crab.rutgers.edu [165.230.211.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA20748 for ; Mon, 28 Feb 2000 16:26:28 -0500 Received: from camden.rutgers.edu (galway.Rutgers.EDU [128.6.122.70]) by crab.rutgers.edu (8.9.3/8.9.3) with ESMTP id QAA03542; Mon, 28 Feb 2000 16:26:08 -0500 (EST) Sender: burke@crab.rutgers.edu Message-ID: <38BAE7F0.563146A7@camden.rutgers.edu> Date: Mon, 28 Feb 2000 16:26:08 -0500 From: "Luke A. Burke" X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX64 6.4 IP30) MIME-Version: 1.0 To: Ernest Chamot , CHEMISTRY@ccl.net Subject: Re: CCL:The "birth-year" of computational chemistry? References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Ernest Chamot wrote: > > This discussion has been interesting because, as Dominic Ryan pointed out: > > >. . . . It depends of course on just > >what you call computational chemistry. > > Use of the term to mean: the ability to describe a chemical or chemical process mathematically (Theoretical Chemistry? Pople's & Ryan's point of view?), vs. actually carrying out the necessary computation (Calculational ... Yes, very much so, but I think there was a definite point at which Quantum Chemistry broke off from Quantum Mechanics. Almost all of us quantum chemists start our calculations with not just RHF or UHF but the LCAO-MO method. This is in the domain of linear algebra whereas much of what went before was differential equations. Linear algebra solutions are the stuff of computer calculations and they were just right for the vacuum tube computers as they are now for chips. These linear combinations were probably what Ernest Chamot's mother was programming. The two people who, independently, are responsible for the LCAO-MO method being put on a firm theoretical foundation are C.C.J.Roothaan (Rev.Mod.Phys.23,69,1951), G.G.Hall (Proc. Roy. Soc. A205, 541, 1951). When we were publishing in the 1970's we were still calling it the 'Roothaan-Hall' LCAO-MO method. and BTW for my younger American colleagues: it is not pronounced "Ruth-Ann". Luke -- Luke A. Burke Professor and Chair, Department of Chemistry Rutgers University, Camden, NJ08102, USA tel: 609-225-6158/6142;fax:-6506 From chemistry-request@server.ccl.net Mon Feb 28 12:47:06 2000 Received: from ww187.netaddress.usa.net (ww187.netaddress.usa.net [204.68.24.87]) by server.ccl.net (8.8.7/8.8.7) with SMTP id MAA18923 for ; Mon, 28 Feb 2000 12:47:01 -0500 Received: (qmail 8562 invoked by uid 60001); 28 Feb 2000 17:46:40 -0000 Message-ID: <20000228174640.8561.qmail@ww187.netaddress.usa.net> Received: from 204.68.24.87 by ww187 for [62.0.54.58] via web-mailer(M3.3.1.96) on Mon Feb 28 17:46:38 GMT 2000 Date: 28 Feb 00 09:46:38 PST From: oren oshpiz To: ccl Subject: Drug Design in the internet X-Mailer: USANET web-mailer (M3.3.1.96) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id MAA18924 oren oshpiz wrote: 10 days ago I asked for information about drug design which I can find in the Internet. I summarized in the site http://sites.netscape.net/ooren/ddesign - The most useful sites that I got from ccl's replies or by searching The topic in the Internet (search engines). I hope this site can assist those who are interested in this field. Thanks for all the replies. Oren Oshpiz. oren oshpiz wrote: I am looking for a Drug Design (or Drug Development) courses which I can find in the Inter-net , or any other sites which I can learn this subject at them from the basics (as an undergraduate) . I already know about the VSMS site but I'll be happy to get some more ideas. My e-mail is ooren@netscape.net I will be happy to forward any knowledge that I'll get to any one who desire that. Thank-you all Oren Oshpiz ____________________________________________________________________ Get your own FREE, personal Netscape WebMail account today at http://webmail.netscape.com. ____________________________________________________________________ Get your own FREE, personal Netscape WebMail account today at http://webmail.netscape.com. ____________________________________________________________________ Get your own FREE, personal Netscape WebMail account today at http://webmail.netscape.com. From chemistry-request@server.ccl.net Mon Feb 28 15:36:26 2000 Received: from Post-Office.UH.EDU (Post-Office.UH.EDU [129.7.1.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA20472 for ; Mon, 28 Feb 2000 15:36:26 -0500 Received: from CS.UH.EDU (zeus.cs.uh.edu [129.7.192.1]) by Post-Office.UH.EDU (PMDF V5.2-32 #40812) with SMTP id <0FQN002K9QK43V@Post-Office.UH.EDU> for chemistry@ccl.net; Mon, 28 Feb 2000 14:36:04 -0600 (CST) Received: from heracles.CS.UH.EDU by CS.UH.EDU (COSC/UH-zeus) id AA17829; Mon, 28 Feb 2000 14:36:08 -0600 (CST) Received: by heracles.CS.UH.EDU (4.1/UH-heracles) id AA17492; Mon, 28 Feb 2000 14:36:00 -0600 (CST) Date: Mon, 28 Feb 2000 14:36:08 -0600 (CST) From: Zdenko Tomasic Subject: Re: CCL:The "birth year" of computational chemistry In-reply-to: <200002281801.MAA25376@bert.eecs.uic.edu> To: tj@eecs.uic.edu Cc: chemistry@ccl.net, tjo@acm.org Reply-to: zdenko@CS.UH.EDU Message-id: <10002282036.AA17829@CS.UH.EDU> I heard this attributed to Hartree's father who served as his son's computer. ZT