From NF@mil.aau.dk Mon Apr 29 05:49:40 1996 Received: from aau.dk for NF@mil.aau.dk by www.ccl.net (8.7.1/950822.1) id FAA04635; Mon, 29 Apr 1996 05:15:31 -0400 (EDT) Received: from mil.aau.dk by aau.dk with SMTP id AA06602 (5.67a8/IDA-1.4.4 for ); Mon, 29 Apr 1996 11:15:27 +0200 Received: from MIL/SpoolDir by mil.aau.dk (Mercury 1.21); 29 Apr 96 10:17:35 +0100 Received: from SpoolDir by MIL (Mercury 1.21); 29 Apr 96 10:17:23 +0100 From: "Natasha Fedosova" To: chemistry@www.ccl.net Date: Mon, 29 Apr 1996 10:17:16 +0100 Subject: Priority: normal X-Mailer: Pegasus Mail v3.1 (R1) Message-Id: <285F66F62B3@mil.aau.dk> subscribe nf@biophys.aau.dk From Lars.Nord@kemi.slu.se Mon Apr 29 05:49:46 1996 Received: from pinus.slu.se for Lars.Nord@kemi.slu.se by www.ccl.net (8.7.1/950822.1) id FAA04619; Mon, 29 Apr 1996 05:08:17 -0400 (EDT) Received: from pcorg (pcorg.kemi.slu.se [130.238.99.75]) by pinus.slu.se (8.6.10/8.6.10) with SMTP id LAA04824 for ; Mon, 29 Apr 1996 11:08:11 +0200 Date: Mon, 29 Apr 1996 11:08:11 +0200 Message-Id: <199604290908.LAA04824@pinus.slu.se> X-Sender: larsnord@pinus.slu.se (Unverified) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Lars.Nord@kemi.slu.se (Lars Nord) Subject: subscribe X-Mailer: subscribe "Lars.Nord@kemi.slu.se" _________________________________________________________________ Lars Nord Swedish University of Agricultural Sciences Department of Chemistry Box 7015 S-75007 UPPSALA Sweden Lars.Nord@kemi.slu.se Phone: +46 18 671555 Fax: +46 18 673477 _________________________________________________________________ From schrecke@acs.ucalgary.ca Mon Apr 29 13:20:14 1996 Received: from acs7.acs.ucalgary.ca for schrecke@acs.ucalgary.ca by www.ccl.net (8.7.1/950822.1) id MAA10625; Mon, 29 Apr 1996 12:11:15 -0400 (EDT) From: Received: by acs5.acs.ucalgary.ca (AIX 4.1/UCB 5.64/4.03) id AA52122; Mon, 29 Apr 1996 09:48:48 -0600 Date: Mon, 29 Apr 1996 09:48:48 -0600 Message-Id: <9604291548.AA52122@acs5.acs.ucalgary.ca> To: CHEMISTRY@www.ccl.net Subject: Magnetic Susceptibility -- Summary <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< I sent this mail last week but it seems that it went wrong somehow. Therefore, I am trying again -- my apologies if you got this message more than once. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Dear netters, this is the summary to my recent question about computational methods to calculate magnetic susceptibilities. The collective wisdom of the net was again amazing, and I thank everybody who took the time to answer! This was my question: I am interested in calculations of the magnetic susceptibility, among other (static) magnetic properties. I know that the susceptibility is calculated in the IGLO program. I also know some references for this -- simply read about any IGLO paper. (good starting points are the various reviews of the IGLO method, e.g., W. Kutzelnigg et al, in: NMR Basic Principles and Progress, Vol.23, Springer-Verlag, Berlin, 1990, p. 165 W. Kutzelnigg et al, in: Nuclear Magnetic Shielding and Molecular Structure (W. Tossell, Ed.), NATO ASI Vol. C386, Kluwer, Dordrecht, 1993, p. 141 among others. The original references can be traced from the reviews) My question now is, are there other implementations of the susceptibility? I am curious about all kinds of methods, ab initio (like IGLO), DFT, semi-empirical ... ============================================================================== And here are the answers: ============================================================================== Steven Creve wrote Yes there are!! You should contact Denis R. Salahub: the calculation of all kinds of magnetic properties are implemented in his DFT-program: deMon. This program uses SOS-DFPT (=sum-over-states density functional perturbation theory) to calculate the second order properties in an IGLO manner. I would really appreciate it if you would send a summary of the answers to me or to the net, because I'm very interested in NMR & ESR parameters too. Thanks in advance Steven steven.creve@chem.kuleuven.ac.be ============================================================================== [Comment of G.S.:] I knew the work of Malkin / Salahub / Kaupp et al. myself but I hadn't come across anything about the susceptibility. Therefore, I doubt that the magnetic susceptibility is one of the many properties in deMon (cf. also the letter of Martin Kaupp below that doesn't mention anything like that) Maybe someone can update me with an appropriate literature reference about this point? ============================================================================== Doug Fox writes: Gaussian 94 can compute the susceptibility for the two multiple gauge methods implemented, CSGT and IGAIM, for both HF and DFT methods. Douglas J. Fox Director of Technical Support help@gaussian.com ============================================================================== Pascal Hebant writes: Hi, I am interested with the answers you will get Regards Pascal ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** ============================================================================== Kenneth Ruud writes: Hi! I can recommend our program DALTON (http://www.uio.no/~kenneth/hersiraba.html), which will give you magnetizabilities as the SCF and MCSCF level using London atomic orbitals (GIAOs). The SCF results using basis sets of DZP quality gives you results within 2% of the Hartree-Fock limit, which is significantly better than IGLO (which uses completeness relations in their derivations). We are not planning to distribute it freely before 1.January 1997, but if you are interested, we can probably provide you with something. Apart from that I guess you have the CADPAC program (DFT magnetizabilities with conventional orbitals), the program provided by Bader through the Gaussian94 code (I haven't seen calculations with small basis sets, so I don't know exactly how good it performs), but there exist a theory with supposedly better basis set convergence version in the SYSPRO(?) (can't quite recall) by Lazzeretti and coworkers. There is also the so called gauge invariant approach by Geertsen. Bishop and Cybulski has also the possibility of calculating MP2 magnetizabilities using conventional orbitals. If you are interested in any (or all) of these methods, please let me know, and I will provide you with proper references. Best regards, Kenneth _______________________________________________________________________________ Kenneth Ruud, Ph.d.-student in Chemical Physics at the Department of Chemistry, University of Oslo, Norway. E-mail: kenneth@dalton.uio.no I don't know what the computer language of the year 2000 will look like, but I know it will be called FORTRAN. _______________________________________________________________________________ ============================================================================== [Comment from G.S.] I asked them for the references so that I could add them to the summary. Here they are: ============================================================================== Hi, Georg! I hope you don't mind BiBTeX style, as it is the easiest for me. References to our own work with GIAOs: AUTHOR = {K.Ruud and T.Helgaker and K.L.Bak and P.J{\o}rgensen and H.J.Aa.Jensen}, KEY = {Hartree-Fock limit magnetizabilities from London orbitals}, JOURNAL = {J.Chem.Phys.} , VOLUME = 99 , YEAR = 1993 , PAGES = 3847 } AUTHOR = {K.Ruud and T.Helgaker and K.L.Bak and P.J{\o}rgensen and J.Olsen}, KEY = {Accurate magnetizabilities of the isoelectronic series BeH$^{-}$, BH and CH$^{+}$. The MCSCF-GIAO approach}, JOURNAL = {Chem.Phys.} , VOLUME = 195 , YEAR = 1995 , PAGES = 157 } A nice application showing the strength of GIAOs is: AUTHOR = {K.Ruud and H.Skaane and T.Helgaker and K.L.Bak and P.J{\o}rgensen}, KEY = {Magnetizability of hydrocarbons}, JOURNAL = {J.Am.Chem.Soc.} , VOLUME = 116 , YEAR = 1994 , PAGES = 10135 } We are also soon (K.V.Mikkelsen, K.Ruud and T.Helgaker, Chem.Phys.Lett. 253, p.443 (1996) (May 10 volume)) presenting an application where GIAOs have been combined with the dielectric continuum model. Baders work: AUTHOR = {T.A.Keith and R.F.W.Bader}, KEY = {Calculation of magnetic response properties using a continous set of gauge transformations}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 210 , YEAR = 1993 , PAGES = 223 } Lazzerettis work: AUTHOR = {S.Coriani and P.Lazzaretti and M.Malagoli and R.Zanasi}, KEY = {On CHF calculations of second-order magnetic properties using the method of continuous transformations of origin of the current density}, JOURNAL = {Theor.Chim.Acta} , YEAR = 1994 , VOLUME = 89 , PAGES = 181 } AUTHOR = {P.Lazzaretti and M.Malagoli and R.Zanasi}, KEY = {Computational approach to molecular magnetic properties by continuous transformation of the origin of the current density}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 220 , YEAR = 1994 , PAGES = 299 } AUTHOR = {R.Zanasi and P.Lazzaretti and M.Malagoli and F.Piccinini}, KEY = {Molecular magnetic properties within continuous transformations of origin of the current density}, JOURNAL = {J.Chem.Phys.} , VOLUME = 102 , YEAR = 1995 , PAGES = 7150 } Geertsens work: AUTHOR = {J.Geertsen}, KEY = {Origin-independent polarization propagator calculations of magnetizabilities}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = {188}, YEAR = {1992}, PAGES = {326} } Handys work: AUTHOR = {S.M.Colwell and N.C.Handy}, KEY = {The determination of magnetisabilities using density functional theory}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 217 , YEAR = 1994 , PAGES = 271 } But also look at: AUTHOR = {A.M.Lee and N.C.Handy and S.M.Colwell}, KEY = {The density functional calculation of nuclear shielding constants using London atomic orbitals}, JOURNAL = {J.Chem.Phys.} , VOLUME = 103 , YEAR = 1995 , PAGES = 10095 } In addition there are several other references to applications, and to papers about choices of a common gauge origin. ============================================================================== Martin Kaupp writes: [a few lines deleted] As far as I know, the Oslo group (e.g. K. Ruud) uses SCF- and MCSCF-GIAO extensively for susceptibilities as well. The same holds, I think, for Oddershede et al. within the LORG and SOPPA approaches. Experience of Handy and coworkers with DFT (CDFT-GIAO) are discouraging (unlike what is known for chemical shieldings), probably as the susceptibility probes the long-range behavior of the V_xc functionals. The reference is: A.M.Lee,S.M.Colwell,N.C.Handy Chem.Phys.Lett.1994,229,225. Cf. their paper on CDFT for shieldings: J.Chem.Phys. 1995,103,10095. Gruss, Martin ------------------------------------------------------------------ | Dr. Martin Kaupp | | Max-Planck-Institut fuer Festkoerperforschung, | | Heisenbergstrasse 1, D-70569 Stuttgart, Germany, | | Tel.: country-code+711/689-1532 | | Fax.: country-code+711/689-1562 | | email: kaupp@vsibm1.mpi-stuttgart.mpg.de | | | | and Institut fuer Theoretische Chemie, Universitaet Stuttgart, | | Pfaffenwaldring 55, D-70569 Stuttgart, Germany | | Tel.: country-code+711/685-4399 | | Fax.: country-code+711/685-4442 | | http://www.theochem.uni-stuttgart.de/~kaupp/ | ------------------------------------------------------------------ ============================================================================== <<<<<<<< END OF SUMMARY >>>>>>>>> ============================================================================== Georg Schreckenbach Tel: (Canada)-403-220 8204 Department of Chemistry FAX: (Canada)-403-289 9488 University of Calgary Email: schrecke@zinc.chem.ucalgary.ca 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4 ============================================================================== From huang@nissan.wavefun.com Mon Apr 29 14:49:45 1996 Received: from volvo.wavefun.com for huang@nissan.wavefun.com by www.ccl.net (8.7.1/950822.1) id OAA12057; Mon, 29 Apr 1996 14:07:13 -0400 (EDT) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA25293; Mon, 29 Apr 96 11:07:51 -0700 Received: from nissan.wavefun.com(198.147.95.2) by volvo.wavefun.com via smap (V1.3) id sma025289; Mon Apr 29 11:07:27 1996 Received: by nissan.wavefun.com (931110.SGI/940406.SGI.AUTO) for @volvo.wavefun.com:CHEMISTRY@www.ccl.net id AA21326; Mon, 29 Apr 96 11:06:26 -0700 From: "Wayne Huang" Message-Id: <9604291106.ZM21324@nissan.wavefun.com> Date: Mon, 29 Apr 1996 11:06:17 -0700 Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@www.ccl.net, sparlist@nissan.wavefun.com Subject: Update on Computational Chemistry Workshops Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Colleagues: A brief update on our Computational Chemistry workshops. Both June workshops, June 12-14 and newly scheduled June 26-28 workshop are full now. Therefore as demanded, I have just scheduled one more workshop after that, July 24-26. Drop me an e-mail for further info if interested. Thanks! --Wayne ======================================================================= attached is the summary of workshops: ------------------------------------ | COMPUTATIONAL CHEMISTRY WORKSHOP | ------------------------------------ Intensive 3-day workshops focus on application of modern electronic structure methods to chemistry. Lectures will describe underlying theory, assess performance of modern electronic structure methods, outline practical strategies for doing calculations, and illustrate results of applications to diverse chemical problems. Laboratories provide hands-on experience using a wide selection experiments, as well as ample time to explore your own chemistry. Visualization and animation will also be presented for both educational demonstration and research presentation. Here are the summary of workshop information: _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ _/ _/ COMPUTATIONAL CHEMSITRY WORKSHOPS _/ _/ _/ _/ Format: 3-day intensive workshop on electronic structure _/ _/ methods and applications, and hands-on molecular _/ _/ modeling laboratory on individual workstations. _/ _/ It will provide: _/ _/ _/ _/ o Concise summary of modern electronic structure _/ _/ methods _/ _/ o Assessment of range and performance of their _/ _/ applications _/ _/ o Hands-on experience in molecular modeling _/ _/ o Graphical Analysis of results _/ _/ o Visualization and animation of structures and _/ _/ reactions _/ _/ _/ _/ Schedule: June Workshop (1): June 12-14, 1996 (full) _/ _/ June Workshop (2): June 26-28, 1996 (full) _/ _/ July Workshop: July 24-26, 1996 _/ _/ September Workshop: September 4-6, 1996 _/ _/ November Workshop: November 6-8, 1996 _/ _/ _/ _/ Instructors: Lecture Section - Dr. Warren Hehre _/ _/ Lab Section - Dr. Wayne Huang _/ _/ _/ _/ Location: Wavefunction, Inc. Irvine, California, USA _/ _/ _/ _/ Fee: $1000 (50% off for academics, $500), which _/ _/ includes course registration, five computational _/ _/ textbooks and one animated CD-ROM, all breakfasts _/ _/ and lunches. _/ _/ _/ _/ Textbooks: o "Chemistry with Computation", Warren Hehre & _/ _/ Wayne Huang, 1995. _/ _/ _/ _/ o "A Laboratory Book of Computational Organic _/ _/ Chemistry", Warren Hehere, Alan Shusterman & _/ _/ Wayne Huang, 1996. _/ _/ _/ _/ o "Experiments in Computational Organic Chemistry"_/ _/ Warren Hehre, Lonnie Burke, Alan Shusterman and _/ _/ William Pietro, 1993. _/ _/ _/ _/ o "A Short Course in Modern Electronic Structure _/ _/ Methods", Warren Hehre, 1995. _/ _/ _/ _/ o Educational CD-ROM "SpartanLive - Visualization _/ _/ of Chemical Structures and Reactions", Tom Hehre_/ _/ Lonnie Burke, Wayne Huang & Warren Hehre, 1995. _/ _/ _/ _/ o "Practical Strategies for Electronic Structure _/ _/ Calculations", Warren Hehre, 1995. _/ _/ _/ _/ Information: Workshop WWW: http://www.wavefun.com/workshop.html_/ _/ or contact Wayne Huang for further information _/ _/ including detailed brochure and course curriculum._/ _/ Tel: (714)955-2120 Fax: (714)955-2118 _/ _/ E-mail: workshop@wavefun.com _/ _/ _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ (Sorry for the bandwidth) -- +---------------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | (714)955-2120 Fax: (714)955-2118 | | huang@wavefun.com | World Wide Web: http://wavefun.com | +---------------------------------------------------------------------+ From owner-chemistry@ccl.net Mon Apr 29 14:49:52 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id OAA12469; Mon, 29 Apr 1996 14:44:35 -0400 (EDT) Received: from emout15.mail.aol.com for Szanzer@aol.com by bedrock.ccl.net (8.7.1/950822.1) id OAA01503; Mon, 29 Apr 1996 14:41:11 -0400 (EDT) From: Received: by emout15.mail.aol.com (8.6.12/8.6.12) id NAA20633; Mon, 29 Apr 1996 13:33:49 -0400 Date: Mon, 29 Apr 1996 13:33:49 -0400 Message-ID: <960429133349_480673380@emout15.mail.aol.com> Subject: Unusual Promotion for 1st Time Users --------------------- Forwarded message: Subj: FREE 1 yr MagazineSub sent worldwide-270+ Popular USA Titles Date: 96-04-29 11:30:23 EDT From: Szanzer To: internet.announcement.service@r9.f64.n7365.z202.fidonet.org How to save on all your computer magazines and 1,500 other popular USA titles! -----> NOTE: Please first read my note which appears below the "Request for more info Form." 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