From jkshin@neon.sait.samsung.co.kr Tue Oct 25 00:20:42 1994 Received: from han.hana.nm.kr for jkshin@neon.sait.samsung.co.kr by www.ccl.net (8.6.9/930601.1506) id XAA06470; Mon, 24 Oct 1994 23:29:39 -0400 Received: from (saitgw.sait.samsung.co.kr) by han.hana.nm.kr (4.1/KUM-0.1) id AA05457; Tue, 25 Oct 94 11:43:28 KST Received: from neon.sait.samsung.co.kr by (4.1/SMI-4.1) id AA24673; Tue, 23 Oct 90 06:50:57 KST Received: by neon.sait.samsung.co.kr (931110.SGI/920502.SGI) for @saitgw.sait.samsung.co.kr:chemistry@ccl.net id AA29298; Tue, 25 Oct 94 11:52:18 +0900 Date: Tue, 25 Oct 94 11:52:18 +0900 From: jkshin@neon.sait.samsung.co.kr (Jaikwang Shin) Message-Id: <9410250252.AA29298@neon.sait.samsung.co.kr> To: chemistry@ccl.net Subject: Request Information! Dear CCLers Now I am preparing a report on activities of computational chemists/physicists in institutes(commercial or not)/industries. So could anyone out there provide me some information about, for example, 1) name of the company(if possible) 2) type of product 3) number of computational chemists/physicists 4) number of workstations, 5) Other computing sources(Supercomputer, MPP, etc) 6) amount of research funds 7) Main research fields(briefly, if possible) 8) others I will post the summary to this net if anyone is interested in the results. Please, reply me directly to jkshin@radon.sait.samsung.co.kr Thanks so much in advance. Jai K. Shin From jerzy@fqs.fujitsu.co.jp Tue Oct 25 05:20:46 1994 Received: from fgwmail.fujitsu.co.jp for jerzy@fqs.fujitsu.co.jp by www.ccl.net (8.6.9/930601.1506) id EAA08856; Tue, 25 Oct 1994 04:33:00 -0400 Received: from fdm.fujitsu.co.jp by fgwmail.fujitsu.co.jp (8.6.9+2.4W/3.3W5-MX941020Fujitsu Mail Gateway) id RAA29986; Tue, 25 Oct 1994 17:32:38 +0900 Received: from celica by fdm.fujitsu.co.jp (5.65/6.4J.6) id AA27769; Tue, 25 Oct 94 14:32:48 +0900 Received: from localhost (jerzy@localhost) by fqs.fujitsu.co.jp (8.6.4/3.3Wb-) id OAA23469 for chemistry@ccl.net; Tue, 25 Oct 1994 14:31:41 +0900 Date: Tue, 25 Oct 1994 14:31:41 +0900 From: Jerzy Rudzinski Message-Id: <199410250531.OAA23469@fqs.fujitsu.co.jp> To: chemistry@ccl.net Subject: quadrapole moments Dear Friends, I would very much appreciate receiving pointers to the public domain or commerial software that can calculate (after optization of the structure) quadropole moments of sizable molecules (about 100 atoms). Thank you! With the best wish, Jerzy Rudzinski From cletner@remcure.bmb.wright.edu Tue Oct 25 09:20:52 1994 Received: from remcure.bmb.wright.edu for cletner@remcure.bmb.wright.edu by www.ccl.net (8.6.9/930601.1506) id IAA11131; Tue, 25 Oct 1994 08:33:42 -0400 Received: by remcure.bmb.wright.edu (931110.SGI/921111.SGI.AUTO) for CHEMISTRY@ccl.net id AA12574; Tue, 25 Oct 94 08:24:16 -0700 Date: Tue, 25 Oct 1994 08:22:18 -0700 (PDT) From: Charles Letner Subject: Summary of Quantum Texts To: Computational Chemistry List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, A couple of weeks ago I posted a request asking for recommendations for quantum mechanics text. As promised, here is the summary of the responses. As you might expect I had a number of responses. Initally I was planning on just listing the references but that ignores the comments that people had on certain books. As a result the summary is a little long, but more usefull I think. Thanks to all who responed. I will now start on the quest for the perfect text.... Regards, Chuck e-mail: cletner@remcure.bmb.wright.edu ----------------------------- From ckf@sr71.cray.com Tue Oct 25 07:54:34 A good text that covers the essentials of quantum mechanics and applications to computational chemistry is: "Ab Initio Molecular Orbital Theory" by W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, John Wiley & Sons, 1986. Since it is by some of the principle authors of the Gaussian series of programs the text presents much of the techniques that are available in that program. It gives good details of results of calculations for differing methods and basis sets. It's really an excellent (and expensive) book. Another text that is strictly a quantum chemistry text and doesn't deal with comp. chem. specifically is: "Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory" by A. Szabo and N.S. Ostlund, MacMillan Publishing Co., 1982. ---------------------------- From: jp_lafemina@ccmail.pnl.gov An excellent text is Quantum Chemistry by John Lowe. ---------------------------- From: Leslie Perkins I have found that the book "Modern Quantum Chemistry" by Szabo and Ostlund, to be very useful. It not only covers basic quantum mechanics, but also deals with the basis functions, and calculations using HF (RHF and UHF), CI, MCSCF, CCA, (to name a few). Unfortunately, this book is now out of print, and it took me about a month to locate a used copy. ---------------------------- From: "Thomas M. O'Connell" I had a very friendly introduction to molecular orbital theory in graduate school in a class that used as one of the texts : Quantum Mechanics for Organic Chemistry by Howard Zimmerman (Academic Press). It does not cover much of the high end computational stuff e.g. DFT, but it is a very good introduction to the LCAO ( linear combination of atomic orbitals ) approach along with group theory and other topics that give a good foundation for further study. Hope this helps. Best Regards, Tom ----------------------------- From: Mike Beachy As far as computational chemistry, a good book is Szabo and Ostlund's "Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory." I'd say it's around the right level for someone having a graduate chemistry course in quantum. I like Cohen-Tannoudji, Diu, and Laloe's "Quantum Mechanics" for a general reference, but if you want something more chemistry oriented/more basic, check out Levine's "Quantum Chemistry." I like Levine's book better than McQuarrie's "Quantum Chemistry," which seems to be another popular one. ---------------------------- From: "Francis M. Klein" I recommend "Ab Initio Molecular Orbital Theory", By Hehre, Radom, Schleyer, and Pople. It's published by Wiley. Very clearly written, with lots of applications. "Approximate Molecular Orbital Theory", by Pople and Beveridge, gives a very useful introduction to MO theory, in a very small space. Published in 1970, by Mc-Graw-Hill, it's one of my favorites. ----------------------------- From: "E. Lewars" Charles Lettner says he would like to brush up on his quantum chemistry and asked for textbook suggestions. i think he couldn't do much better than work his way through *Quantum Chemistry* by Ira N. Levine (I think the 4th is the latest ed., 1991; Prentice-Hall). It starts at the start and takes you through atoms, to molecules and the Hartree-Fock procedure, and gives brief intros to CI, Mo..ller-Plesset and density functional. The last 3 Chap's are a compact intro to ab initio and semiempirical methods. The book is well-written, and goes beyond a bald presentation of facts to offer at least an indication of the deeper meaning of QM's theorems. This is a book not just to read; one should work as many of the problems as possible. I'm not sure what CL meant by a practical book, but *Experiments in Computational Chemistry" (Hehre, Burke, Shusterman and Pietro; Wavefunction Inc, 1993) is chock-full of things to do with the Spartan program; it should be applicable to some extent to, e.g., MOPAC, Hyperchem, Molgen or Gaussian. ----------------------------- From: Richard Bone 2 good texts are: 'Molecular Quantum Mechanics', P. W. Atkins and a general book on QM by Lowe. Both are available in paperback, but neither address computational chemistry in a specific sense. There is also a monograph by W. G. Richards on Molecular Orbital Theory whih contains a bit of both. ----------------------------- From: C-hat Springer These may be a bit low level but, have you try Szabo and Oustlands' book, or J.P. Lowe's 'Quantum Chemistry' or for a more McWeeney's 'Methods of Molecular Quantum Mechanics' Parr and Yang 'Density Functional Theory' ------------------------------ From: Per-Ola Norrby It sounds to me like you are describing "Ab initio molecular orbital theory" by Hehre, Radom, Schleyer, and Pople. It may be too basic, but it seems to be intended for chemists who want practical advice on basis set choise, level of theory etc. I imagine there are many pitfalls and special cases of interest for pure theoreticians that are NOT included in the book, but it seems to cover a lot of what is needed for applying QM methods to "normal" organic chemistry problems. This book, and "Experiments in computational organic chemistry" by Hehre, Burke, Shusterman, and Pietro, comes with the Spartan program. ------------------------------ From: Patrick Bultinck Why don't you start with : I.N. Levine, "Quantum Chemistry", 4 th ed., 1991, Prentice-Hall If you have done that you could move on to Szabo and Ostlund, "Quantum Chemistry", I do not have details on the latest ed., mine is very old, but still recognizable The more technical stuff of optimization, differentiation is explained in e.g. Daudel, Leroy, Peeters, Sana's "Quantum chemistry", Again my copy is old, but I think you could easily locate the latest ed. ------------------------------ From: Rafael Iosef Najmanovich Szeinfeld {S I recomend you three texts in quantum mechanics. The first two are basic theory texts and the last one is a basic quantum chemistry text. ----> Dicke & Witke. Introduction to quantum Mechanics. A good text on concepts but short in really calculating something. ----> Bransden & Joachain. Introduction to quantum mechanics. Ideal to learn theory and calculations. ----> Karplus. Atoms and molecules. Good in the sense that it treats atoms and molecules but the theory is poorly explained using unnecessary bad arguments. ------------------------------ From: SATYAM@vms.cis.pitt.edu Introduction to Quantum Mechanics by H.L.Strauss Its a wonderful, concise and well written text. Basics of QM are explained nicely.. ----------------------------- From: "Anthony J. Duben" John Lowe's Quantum Chemistry book is in its second edition. This is a superb book. ----------------------------- From: Ashwin Dinakar Apart from the other books that have been recommended for quantum mechanics I find the Feynman Lectures on Physics-Vol. III a very good book for refreshing on the fundamentals. From hinsenk@ERE.UMontreal.CA Tue Oct 25 12:20:54 1994 Received: from condor.CC.UMontreal.CA for hinsenk@ERE.UMontreal.CA by www.ccl.net (8.6.9/930601.1506) id LAA15242; Tue, 25 Oct 1994 11:55:45 -0400 Received: from eole.ERE.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA01533 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Tue, 25 Oct 1994 11:53:49 -0400 Received: from cyclone.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (940406.SGI/5.17) id AA08155; Tue, 25 Oct 94 11:53:47 -0400 Received: by cyclone.ERE.UMontreal.CA (940406.SGI/5.17) id AA27606; Tue, 25 Oct 94 11:53:47 -0400 Date: Tue, 25 Oct 94 11:53:47 -0400 From: hinsenk@ERE.UMontreal.CA (Hinsen Konrad) Message-Id: <9410251553.AA27606@cyclone.ERE.UMontreal.CA> To: CHEMISTRY@ccl.net Subject: Quantum Chemistry packages I am trying to get an overview over available Quantum Chemistry packages. I know about Gaussian and GAMESS, but there may be more. It should be able to calculate energies and forces for a mixture of classical and quantum atoms. I don't need minimization and such things, but they don't hurt. Any suggestions would be appreciated. ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsenk@ere.umontreal.ca Departement de Chimie | Tel.: +1-514-343-6111 ext. 3953 Universite de Montreal | Fax: +1-514-343-7586 C.P. 6128, succ. A | Deutsch/Esperanto/English/Nederlands/ Montreal (QC) H3C 3J7 | Francais (phase experimentale) ------------------------------------------------------------------------------- From hurst@hyper.hyper.com Tue Oct 25 13:21:00 1994 Received: from seraph.uunet.ca for hurst@hyper.hyper.com by www.ccl.net (8.6.9/930601.1506) id MAA16171; Tue, 25 Oct 1994 12:48:32 -0400 Received: from hyper by mail.uunet.ca with UUCP id <86637-4>; Tue, 25 Oct 1994 12:48:57 -0400 Received: by hyper.hyper.com.hyper.com (931110.SGI/890607.SGI) (for ccl.net!chemistry) id AA15508; Tue, 25 Oct 94 12:23:27 -0400 Date: Tue, 25 Oct 1994 12:23:27 -0400 From: hurst@hyper.hyper.com (Graham Hurst) Message-Id: <9410251623.AA15508@hyper.hyper.com.hyper.com> To: Craig D Hamilton , chemistry@ccl.net Subject: Re: CCL:PC Molecular Modelling Craig D Hamilton writes: > Does anyone know of MSWindows based molecular modeling programs that will > provide high quality color hard copies of ball and stick molecules? We have > a color bubble jet printer. The combination of HyperChem and ChemPlus can print high quality color hard copies of ball and stick molecules, with or without shading. The Molecule Presentations module of ChemPlus prints at printer resolution or can copy the molecular image to the Windows clipboard as either a bitmap (screen resolution) or metafile (device independent) with full control over colors, atomic radii, etc. When ChemPlus metafile images are pasted into other Windows programs, like Word or WordPerfect, they will print at printer resolution. ChemPlus is a set of extensions for HyperChem. For more information please send email to info@hyper.com. You may find that you have to play with printer settings to get the most pleasing output. I find that the best output of shaded images occurs if you choose diffuse halftoning instead of pattern halftoning, and use screen-matched colors (these are options for the Canon BJC-600 but the HP DeskJet drivers have similar options). If your printer driver doesn't offer diffuse halftoning (eg. you're using the Microsoft Postscript driver), try adjusting the halftone screen frequency (lower values give smoother shading but less detail). At the risk of wasting further bandwidth on non comp. chemistry issues, Windows users that are using the Microsoft Postscript driver might want to know that Adobe has a "new" PS driver (since last spring I think), ver 2.1.1. This is the one that HP has on their BBS and ftp site (192.6.71.2) as their current Postscript driver for Laserjet, Paintjet, Deskjet and DisplayWriter printers. You can also buy the driver (for $25 or so) from Adobe, but check before buying that it has a PPD file for your printer. Hope this helps, Graham ------------ Graham Hurst (hurst@hyper.com) Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com From rerocha@fox.cce.usp.br Tue Oct 25 16:20:53 1994 Received: from bee.uspnet.usp.br for rerocha@fox.cce.usp.br by www.ccl.net (8.6.9/930601.1506) id PAA19496; Tue, 25 Oct 1994 15:28:16 -0400 Received: from fox.cce.usp.br (fox.cce.usp.br [143.107.70.1]) by bee.uspnet.usp.br (8.6.8.1/SPARC10-CCE2.0)id RAA01121 Received: from localhost (rerocha@localhost) by fox.cce.usp.br (8.6.4/CONVEX120-CCE2.0) id RAA08316 Date: Tue, 25 Oct 1994 17:26:53 -0300 (BST) From: Reginaldo Cesar Rocha Subject: Summary of "About Mathematica"... To: chemistry@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I asked 4 days ago about the use of the Mathematica in Quantum Mechanics. I summarize below the responses that I have received until the moment. Although I'm very grateful to everyone who replied, I'd like to receive more information about that. > I'm a chemistry student and I want to use the Mathematica for didactic >purposes in Quantum Chemistry, particularly in 3D simulation, for example > in orbitals construction. I have the Mathematica version 2.0 on PC 486. I >know that there are some packages available. I'd like to know how to get them. I'd be very >grateful too if you could suggest some readings about this subject. > > > Thanks in advance, > > Reginaldo. > ----- End of the message ----- From David J. Heisterberg Contact Wolfram Research. There should be an email address in your documentation, and they have a good idea of what's available. There may even be a usenet newsgroup for mathematica. An interesting problem you can look at without any extra modules is to consider what happens to the electron in the nuclear reaction 3H --> 3He. There is some probability of ionization and you can get close to the experimental value pretty easily. ----------------------------------------------------------------- From: "Jose Luis Escobar" Dear Reginaldo: Try the book 'Quantum Methods with Mathematica' by James M. Feagin (1994). Hope this helps. --------------------------------------------------------------- From: Harold Helson Dear Reginaldo: Your interests appear similar to what our program Chem3D provides: good, simple molecular modelling, and utility (costwise) for didactic purposes. This message isn't about buying the program, but an invitation to beta test it if you would like to. You sound like a useful contact. Beta testing involves downloading the software by ftp, running and evaluating it on your local system, and reporting to us the bugs and defects you find, as well as any changes or enhancements you think would be beneficial. Also, you get to see the latest software! -- although we are serious about getting your comments. Let me know if you are interested. -------------------------------------- From: Pisanty Baruch Alejandro-FQ Excelentissimo senhor Rocha, besides the info you already got and was posted, look at the Springer Verlag catalog, for a book by Feagin which does just what you seem to be asking for. . . . . . . . . . . . . . . . . . . . . . . . . . . From: "John West" Dear Reginaldo, While I can not help you with your question, I am interested in seeing the response that you get from the CCL. Would you summarize these responses for the net? ------------------------------------------------------------ From: leboeuf@CHIMCN.UMontreal.CA (Leboeuf Martin) Try the following: http://www.wri.com mathsource@wri.com (send 1-line message: Send Help) ---------------------------------------------------------------- From: bo@quimica.urv.es (Carles Bo) Dear colegue: I am also interested in the use of Mathematica for didactic purposes in Quantum Chemistry. Could you send me a summary of responses ??? -------------------------------------------------------------------- From: Boyd Volume 4 (1993) of "Reviews in Computational Chemistry" has examples of using Mathematica and other PC/Mac programs for doing quantum chemistry. If you send me your postal address, I would be glad to send you more information. D. B. Boyd ---------------------------------------------------------------------- From: PODOSNNA@ACFcluster.NYU.EDU I remember seeing something on the internet. I'll try to find it and send it to you. Could you please summarize. Sincerely, ------------------------------------------------------------------- Thanks, Reginaldo. From murphy@anny.psgvb.com Tue Oct 25 17:20:53 1994 Received: from anny.psgvb.com for murphy@anny.psgvb.com by www.ccl.net (8.6.9/930601.1506) id QAA20809; Tue, 25 Oct 1994 16:25:37 -0400 Received: by anny.psgvb.com (931110.SGI/920502.SGI.AUTO) for chemistry@ccl.net id AA28078; Tue, 25 Oct 94 13:25:26 -0700 Date: Tue, 25 Oct 94 13:25:26 -0700 From: murphy@anny.psgvb.com (Rob Murphy) Message-Id: <9410252025.AA28078@anny.psgvb.com> To: chemistry@ccl.net Subject: BSSE and Local MP2 Regarding the discussion on basis set superposition error, I would like to point out that the local MP2 method of Pulay and Saebo greatly reduces bsse without the use of counterpoise or other post calculation corrections. The use of a local virtual space in this method instrinsically eliminates most bss errors. The use of a local virtual and occupied space in this method also allows for much larger MP2 calculations to be performed than possible with canonical MP2. Local MP2 BSSE Ref; J. Chem. Phys. vol. 98 pg. 2170, 1993 Robert Murphy, Schrodinger Inc. ------------------------------------------------------------------------ Robert Murphy Schrodinger, Inc. murphy@psgvb.com Ph: 1-800-20-PSGVB From jkl@ccl.net Tue Oct 25 17:25:21 1994 Received: for jkl@ccl.net by www.ccl.net (8.6.9/930601.1506) id RAA21851; Tue, 25 Oct 1994 17:15:40 -0400 Date: Tue, 25 Oct 1994 17:15:40 -0400 From: Jan Labanowski Message-Id: <199410252115.RAA21851@www.ccl.net> To: chemistry@ccl.net Subject: ACES2 (ab initio) workshop at OSC Cc: jkl@ccl.net *** ACES II Workshop at OSC *** The developers of the ACES II (Advanced Concepts in Electronic Structure) ab initio quantum chemical program system and the Ohio Supercomputer Center will present a two-day intensive workshop on the use of the ACES II program system on December 9 (Friday) and 10 (Saturday) 1994. The hours will be: Friday 10:00am to 9:00pm and Saturday 8:00am to 9:00pm. Informal lunches and dinners will be served during the workshop. The dates were chosen to accommodate people with busy schedules and to take advantage of supersaver airfares. Participants will be assigned two to a workstation to promote communication among users. We assume participants have a basic knowledge of the UNIX operating system and have performed some quantum calculations in the past, though prior exposure to ACES II is not anticipated. Brief lectures will cover essential aspects of the underlying theory and applicability of the program to solving chemical problems for molecular structure, energetics, and spectra through the use of Many-Body Perturbation Theory (MBPT), Coupled-Cluster (CC), and Density Functional Theory (DFT) methods. Most of the time will be spent in a series of self-paced laboratory exercises that are designed to familiarize participants with the use of the program for a variety of calculation types, ranging from SCF to the most advanced CC and DFT methods for the treatment of electron correl- ation. Several instructors will be available throughout the workshop to answer questions and to guide participants through the exercises. Specific topics covered will include: Input files, including Z-matrix construction Calculation of molecular energies Geometry optimizations Calculations of vibrational spectra Calculations of electronic spectra Calculations of NMR chemical shifts and spin-spin coupling constants ESR parameters (spin densities and hyperfine coupling constants) Calculations of photoelectron spectra Density Functional Theory calculations Program resource estimations The workshop will be conducted by Prof. R.J. Bartlett, Dr. J.D. Watts, Dr. N. Oliphant, and graduate students. Lecture notes, laboratory manuals, program manuals, and the recommended text will be provided. The recommended text for the workshop is : R.J. Bartlett and J.F. Stanton, "Applications of Post-Hartree-Fock Methods: A Tutorial", in Reviews of Computational Chemistry, Volume V, Edited by K.B. Lipkowitz and D.B. Boyd, VCH, New York, 1994. The registration fee is $150 for academic or industrial participants. The fee includes noon and evening meals on Friday and Saturday. A 50 percent discount is available for current OSC users and for graduate students accompanying their advisors. Upon receipt of a committed registration we will mail information to registrants. A block of rooms will be reserved at a local hotel where a minibus will be provided to transport participants. However, you are responsible for making your own travel and lodging reservations. This class is being presented due to popular demand. The class size is restricted to 20 people, so get your registration in early. Confirmation of registration will be sent immediately. Placement will be on a first-come basis. Registration will be accepted through November 15th. Cancellations will be accepted through November 10th. We reserve the right to cancel the workshop before Nov. 19 and refund the registration fee in full to those registered. For further information about the program or content of the workshop contact: aces2@qtp.ufl.edu or contact Prof. Rodney J. Bartlett, ph: (904)392-1597, Fax: (904)392-8722. Questions about registration/lodging/transportation should be directed to Aline Davis: aline@ccl.net, ph. 614-292-9248, Fax: (614)292-7168. Please cut the simple form below and send/fax it to the OSC or you can sign up for the workshop by filling the registration form via Internet using WWW client: http://www.ccl.net/aces2-workshop.html ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -------------------------------------------------------------------------- *** REGISTRATION FORM *** Send it to: Ohio Supercomputer Center c/o Aline Davis 1224 Kinnear Rd Columbus, OH 43212 Fax: (614)292-7168 Email: aline@ccl.net I wish to register for the upcoming ACES II Workshop. Name:_____________________________________________ Affiliation:______________________________________ Address:__________________________________________ __________________________________________ __________________________________________ Phone:_______________ Fax:______________________ Email Address:____________________________________ __ Enclosed please find a check for the registration fee. __ Enclosed please find a purchase order to cover the registration fee. __ I am registering via email of fax. My check or purchase order should be received in the next few days. ----------------------------------------------------------------------------- Jan Labanowski jkl@ccl.net From jorge@wanderer.physics.uiuc.edu Tue Oct 25 19:20:55 1994 Received: from wanderer.physics.uiuc.edu for jorge@wanderer.physics.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id SAA23509; Tue, 25 Oct 1994 18:46:49 -0400 Received: by wanderer.physics.uiuc.edu (AIX 3.2/UCB 5.64/4.03) id AA14563; Tue, 25 Oct 1994 17:45:48 -0500 Date: Tue, 25 Oct 1994 17:45:48 -0500 From: jorge@wanderer.physics.uiuc.edu (Jorge H. Rodriguez) Message-Id: <9410252245.AA14563@wanderer.physics.uiuc.edu> To: chemistry@ccl.net, jkl@ccl.net Subject: Re: CCL:ACES2 (ab initio) workshop at OSC Cc: jorge@wanderer.physics.uiuc.edu Hello, Would you please give me a quick overview of the possibilities of ACES regarding calculations of Fe systems. (e.g. EPR, Mossbauer parameters of Fe-ion molecules). I need this information since I'm considering your upcoming workshop. Jorge H. Rodriguez