From chemistry-request@www.ccl.net Thu Oct 1 00:01:11 1998 Received: from risky3.thchem.siu.edu (risky3.thchem.siu.edu [131.230.89.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id AAA00807 Thu, 1 Oct 1998 00:01:10 -0400 (EDT) Received: from localhost (root@localhost) by risky3.thchem.siu.edu (AIX4.2/UCB 8.7/8.7) with SMTP id XAA17198 for ; Wed, 30 Sep 1998 23:04:47 -0500 (CDT) Date: Wed, 30 Sep 1998 23:04:47 -0500 (CDT) From: Tapas Kar To: ComputerChemistryList Subject: Risc/Silicon Graphics/multiprocessor PC/Digital ... Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Everybody, We are planning to buy a box who shall be fully dedicated for Gaussian94/98 jobs and can handle(in good manner) large molecules(50-100atoms) with say 300+ basis sets. How fast are the multiprocessor PC with Linux compared to others say Risc/Silicon Graphics/Digital Alpha/ or other(???)? Budget is within 30-35K. Looking for your suggestion. Thanks, Tapas -------------------------------------------- Tapas Kar, Ph. D Asst. Scientist/Asst. Professor (Adjunct) Forestry Bldg 118 Department of Chemistry Southern Illinois University at Carbondale Illinois 62901-4409 Fax: (618) 453 6408 Tel: (618) 453 6433(Lab) 6485(Office) -------------------------------------------- From chemistry-request@www.ccl.net Thu Oct 1 12:42:41 1998 Received: from NPD1.NPD.UFPE.BR (npd1.npd.ufpe.br [150.161.6.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA05707 Thu, 1 Oct 1998 12:42:40 -0400 (EDT) Received: from user (dial-up47.nlink.com.br) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with SMTP id <01J2GIJXLRJ40027PE@NPD.UFPE.BR> for chemistry@www.ccl.net; Thu, 1 Oct 1998 13:45:44 GMT-3 Date: Thu, 01 Oct 1998 13:34:30 -0300 From: Gustavo - NPD Subject: Re: CCL:IR intensity Units To: chemistry@www.ccl.net Reply-to: Gustavo - NPD Message-id: <005d01bded5a$7fb8d0e0$4c78eec8@user> MIME-version: 1.0 X-Mailer: Microsoft Outlook Express 4.72.3110.5 Content-type: text/plain; charset="iso-8859-1" Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Dear all, I would like to take the opportunity and ask for units used in x-ray difraction (radial distribution functions). Thanks very much, Gustavo Seabra. -----Mensagem original----- De: Artiben Taylor Para: chemistry@www.ccl.net Data: Quarta-feira, 30 de Setembro de 1998 14:58 Assunto: CCL:IR intensity Units > >CCLers: >I would appreciate to receive review articles on IR Intensities, >and in particular, i would like to know the various units used >for IR intensities and the temperature dependance of IR intensities. >My immediate requirement is how to convert the IR intensity value >in cm/molecule to cm^(-2)atm^(-1) and vice versa. >Thanks in advance >A Taylor > > >______________________________________________________ >Get Your Private, Free Email at http://www.hotmail.com > > >--- >Administrivia: This message is automatically appended by the mail exploder: >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html >--- > From chemistry-request@www.ccl.net Thu Oct 1 15:15:48 1998 Received: from VAX.PHR.UTEXAS.EDU (vax.phr.utexas.edu [128.83.164.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id PAA07566 Thu, 1 Oct 1998 15:15:48 -0400 (EDT) From: PEARLMAN@VAX.PHR.UTEXAS.EDU Date: Thu, 1 Oct 1998 14:15:49 -0500 (CDT) To: CHEMISTRY@www.ccl.net Message-Id: <981001141549.3105@VAX.PHR.UTEXAS.EDU> Subject: 3rd LAKE TAHOE SYMPOSIUM ON MOLECULAR DIVERSITY LAKE TAHOE SYMPOSIA announces the 3rd LAKE TAHOE SYMPOSIUM ON MOLECULAR DIVERSITY Granlibakken at Lake Tahoe, California January 24-29, 1999 Schedule Formal activities begin Sunday, January 24, at 6 PM with dinner and Keynote Address and end Friday, January 29, with breakfast and departure only. "Gordon Conference"-style format: lectures in mornings and evenings; afternoons free for informal discussions, etc. For updates and schedule of plenary lectures, view the Symposia Internet web site: http://www.laketahoesymposia.org Submitted Papers Registrants who wish to present submitted papers should transmit an abstract or letter of intent by the pre-registration deadline. To obtain instructions for abstract preparation, contact the Lake Tahoe Center (see information at the end of this message). Submitted papers will be presented in poster sessions and some may also be selected for delivery in podium sessions. Financial Aid for Graduate Students A limited number of grants-in-aid of up to $400 are available to graduate trainees who present their research at this meeting. Students requesting financial assistance should include a letter of support from their faculty advisor. 1999 Program Organizers * Design * MaryJo Zaborowski, Roche Bioscience Fred Cohen, UC San Francisco Bob Pearlman, U Texas Austin * Generation * Jon Ellman, UC Berkeley Steve Kaldor, Lilly Res Labs Kevin Chapman, Merck * Evaluation * Roger Tsien, UC San Diego Nolan Sigal, Pharmacopeia * New Technologies * Paul Hoeprich, Hewlett-Packard *** PROGRAM *** * Keynote Address * Jonathan Knowles (Hoffman-La Roche) The molecular diversity of man and molecule * Banquet Address * Sydney Brenner (Molecular Sciences Institute) Massively parallel solid phase cloning * Informatics - Chemistry * Jon Mason (Bristol-Myers Squibb) New methods for diversity profiling Peter Myers (Combichem) Design of informative libraries Bernd Rohde (Novartis) Diversity mapper Dora Schnur (Pharmacopeia) Designing large "smart" combinatorial libraries: activity based validations of diversity hypotheses Bob Tilton (Arqule) Diversity and library design Lutz Weber (Morphochem) Diversity of the chemistry space-fractals and genetic algorithms * Informatics - Biodisplay * David Haussler (UC Santa Cruz) Hidden Markov models for biosequence analysis Anthony Kerlavage (Celera) Data management from high-throughput EST projects Michael Liebman (Wyeth-Ayerst) Bioinformatics beyond genomics Eric Schadt (Roche Bioscience) Quantitative analysis of gene expression arrays and linkage analysis Jeffrey Skolnick (Scripps) New methods for the prediction of protein structure and function from sequence Robert Strausberg (NCI) The cancer genome anatomy project * Screening - Functional Genomics * Keith Bostian (Iconix Pharm) Yeast surrogate screening and the activity matrix concept Michael Conrad (Chromagen) Novel fluorescence-based hybridization and immunoassays George Grass (Navicyte) Drug selection - interfacing in vitro screening and pharmacokinetic simulation models with discovery Michael Heller (Nanogen) Electronically-driven DNA manipulation and hybridization on chips Homme Hellinga (Duke) Protein-based biosensors Bill Hutchens (Ciphergen) ProteinChipTM array strategies for differential protein display: retentate maps of molecular recognition diversity Fred Kramer (Pub Hlth Res Inst) Multicolor molecular beacons for the identification of single nucleotide polymorphisms Alex Varshavsky (Caltech) Co-dominant interference and multi-target drugs K. Xanthopoulos (Aurora Bio) Genome-wide cytometric trapping of differentially expressed genes in live cells * Solid & Liquid Phase Chemistry * Shankar Balasubramanian (U Cambridge) Solid phase chemical technologies Scott Berk (Merck) A combinatorial approach to non-peptide subtype selective somatostatin receptor agonists Alexey Eliseev (SUNY Buffalo) Dynamic combinatorial chemistry Michael Foley (Harvard) Stereoselective synthesis Ole Hindsgaul (U Alberta) Solid phase synthesis and screening of carbohybrid libraries Shu Kobayashi (U Tokyo) New methods for the synthesis of compound libraries Wilhelm Maier (Max Planck Inst) Combinatorial catalysis Richard Morphy (Organon Labs) Diversification linkers for tertiary amine synthesis Mike Organ (York U) Diverse solution phase libraries based upon an alkene template Allen Reitz (Johnson & Johnson) Sulfonate traceless linkers Susan Rohrer (Merck) A combinatorial approach to non-peptide subtype selective somatostatin receptor agonists Peter Schneider (Novartis Pharm) Large scale solid phase synthesis: a valuable approach? Victor Snieckus (Queen's U) C-C bond formation: solid support-solution phase interface Drew Thompson (Dupont) Silica based scavengers * New Technologies * Tony Czarnik (Illumina) Beads on fiber optic bundle tips: self-assembled femtoarrays Randall King (Harvard) Nanowell format assays for identifying inhibitors of cell division Doug Modlin (LJL Biosystems) Multi-assay development Jack Owicki (LJL Biosystems) Multi-assay development Tom Paterson (Entelos) Disease modeling systems Mike Sailor (UC San Diego) Chemical and biological sensing with nanocrystalline porous silicon Raymond Salemme (3-D Pharm) Finding ligands by their effects on the thermal denaturation curves of their receptors Lans Taylor (Cellomics) Integration of UHTS, HCS, and cellular informatics Peter Wilding (U PA Med Ctr) Microfluidic-based technologies: overcoming sample problems Organization: Lake Tahoe Symposia are organized by scientific organizers and program committees and administered by the Lake Tahoe Center, a not-for-profit educational foundation under Section 501(c)(3) of the Internal Revenue Code. 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Contact Granlibakken directly about lodging or conference services at PO Box 6329, Tahoe City CA 96145, by telephone at 530.583.4242 or 800.543.3221, by FAX at 530.583.7641, or by e-mail to granresv@sierra.net or access their Internet web site: http://www.granlibakken.com. Additional Nights Lodging: Rooms are offered at a nightly bed and breakfast rate for registrants who wish to arrive early or depart late. Contact Granlibakken directly for details. Ground Transportation is available between Reno/Tahoe Airport and Granlibakken and must be reserved 48 hours in advance directly from Granlibakken. All major rental car agencies provide service at Reno/Tahoe airport . Air Transportation: The lowest domestic air fares into Reno/Tahoe International Airport do not require a Saturday over-night stay. *** 1998 Lake Tahoe Symposia Sponsors *** * 2nd Lake Tahoe Symposium on Molecular Diversity * Friends ($5000 -$10,000) Merck & Company Inc. Zeneca Pharmaceuticals Contributors ($500 - $2,000) Abbott Laboratories Argonaut Technologies Inc. Axys Pharmaceuticals Inc. Eli Lilly Research Laboratories F. Hoffman-La Roche AG Parke-Davis Pharmaceutical Research Pharmacia & Upjohn Pharmacopeia Inc. * Antiviral Therapy: Targets, Resistance, Strategies To Minimize Resistance * Sponsor ($30,000) Specialty Laboratories Inc. For additional information, registration and lodging forms, contact Lake Tahoe Symposia as described below. Lake Tahoe Center Lake Tahoe Symposia 604 South Saltair Avenue Los Angeles CA 90049-4135 USA Voice: 310 476-1147 or 825-9329 Fax: 310 476-7741 or 206-1703 E-mail: info@laketahoesymposia.org Internet: http://www.laketahoesymposia.org From chemistry-request@www.ccl.net Thu Oct 1 15:28:30 1998 Received: from ns-mx.uiowa.edu (ns-mx.uiowa.edu [128.255.1.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA07640 Thu, 1 Oct 1998 15:28:29 -0400 (EDT) Received: from [128.255.138.237] (his.chem.uiowa.edu [128.255.138.237]) by ns-mx.uiowa.edu (8.8.8/8.8.5) with ESMTP id OAA28364 for ; Thu, 1 Oct 1998 14:28:31 -0500 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 1 Oct 1998 14:31:29 -0500 To: chemistry@www.ccl.net From: "Jan H. Jensen" Subject: EPR g-factors / Summary Hello, Attached below are all the e-mail I received from the CCL regarding ab initio evaluations of g-factors. Thanks to all who responded. In addition to the programs mentioned below it seems that the program DALTON (http://www.kjemi.uio.no/software/dalton/dalton.html#Capabilities) also has this capability. Best regards, Jan Jensen =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- Jan H. Jensen Assistant Professor Department of Chemistry jan-jensen@uiowa.edu University of Iowa Phone:(319) 335-1108 Iowa City, IA 52242 FAX: (319) 335-1270 http://www.uiowa.edu/~chemdept/faculty/jensen/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- From: frisch@lorentzian.com (Mike Frisch) Subject: Re: CCL:EPR g-factors To: uunet!blue.weeg.uiowa.edu!jhjensen@uunet.uu.net (Jan H. Jensen) Date: Thu, 24 Sep 1998 22:27:37 -0400 (EDT) MIME-Version: 1.0 Jan H. Jensen writes: > > > Hello, > > I am interested in calculating anisotropic EPR g-factors using ab > initio electronic structure theory. I would like to know what programs can > calculate this property, and what kind of accuracy one can expect. > > Best regards, Jan Jensen > Gaussian 98 can do this. There are references in the G98 manual (and the web site) to papers of Barone's which make detailed comparisons with experiment. Mike Frisch From: Jussi Eloranta Subject: Re: CCL:EPR g-factors To: jhjensen@blue.weeg.uiowa.edu (Jan H. Jensen) Date: Fri, 25 Sep 1998 11:33:59 +0300 (EEST) Dear Jan, > I am interested in calculating anisotropic EPR g-factors using ab >initio electronic structure theory. I would like to know what programs can >calculate this property, and what kind of accuracy one can expect. > I have been looking for the same information but have not found any program that can do it (there are some private codes that can - as you can see from some publications in JCP, for example). The closest I have found is GAMESS-UK in which the g-tensor code was once in but has been commented out for some reason. I have been trying to get Dr. M. F. Guest to put it back but I think there has not been enough requests for it (or he is extremely busy or something). Currently gamess-uk can calculate isotropic and anisotropic hfc for various wavefunctions (including MR-CI too!). BTW this was the only program I found that could do even this for MR-CI wavefunctions! You can find more info from: http://wserv1.dl.ac.uk/CFS/ (the program is commercial but very cheap, includes very good support, very good manuals, etc.) Best regards, Jussi Eloranta University of Jyvaskyla Finland Hi Im just sticking my head into this area myself so I'l share what i've found. there is a good general review on dft with some stuff on ESR at http://129.43.1.11/tmmec/current/CURRENT_REVIEWS/oscar_ventura/oscar5.html#120 if you can get onto it -I've had some trouble over the past few days. also This is something that appeared on the list in about 1996 and refers to using the gaussian program for computing anisotropic coupling constants. its from Vicence Barone and his address is at the end of the item. I have received several requests about the computation of ESR anisotropic coupling constants by Gaussian94. Since this seems a general question I directly post this message for the whole CCL community. These constants are nothing else than field gradients computed with the spin rather than the total electronic density and not including the nuclear contribution. Furthermore the resulting tensor must be put in the zero-trace form. In gaussian94 it is possible to force these options by setting in the keyword list the following items: PROP IOP(6/17=2,6/26=4) Here follows an input and the relevant part of the output for a STO-3G computation of H2NO ---------------------------------------------------------------------------- #UHF/PROP IOP(6/17=2) IOP(6/26=4) H2NO 0 2 X X 1 1.0 N 2 1.0 1 90.0 H 3 NH 2 90.0 1 THETA H 3 NH 2 90.0 1 -THETA O 3 NO 2 ALPHA 1 180.0 NH=1.0179 NO=1.2778 THETA=58.9235 ALPHA=110.0 ----------------------------------------------------------------------------- Fermi contact analysis (atomic units). 1 1 N .042923 2 H -.005038 3 H -.005038 4 O .098025 ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Warning! Using spin rather than total density! --- Only the electronic contributions will be computed --- ----------------------------------------------------- Center ---- Electric Field Gradient ---- XX YY ZZ ----------------------------------------------------- 1 Atom .119043 -.295145 -.363285 2 Atom .002506 .031422 .029384 3 Atom .002506 .031422 .029384 4 Atom 2.130337 -1.663300 -1.698867 ----------------------------------------------------- ----------------------------------------------------- Center ---- Electric Field Gradient ---- ( tensor representation ) 3XX-RR 3YY-RR 3ZZ-RR ----------------------------------------------------- 1 Atom .298838 -.115349 -.183489 2 Atom -.018598 .010318 .008280 3 Atom -.018598 .010318 .008280 4 Atom 2.540947 -1.252690 -1.288257 ----------------------------------------------------- these are the principal values of anisotropic coupling constants ------------------------------------------------------------------------------- Since the directions of principal moments are often significant and transforma- tion to more conventional units can be performed once for ever, I have modified the links 601 and 602 of gaussian to obtain the following output for the same input ------------------------------------------------------------------------------- ------------------------------------------------------------------------------ Isotropic Fermi Contact Couplings ------------------------------------------------------------------------------ Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) .04292 13.86856 4.94865 4.62605 2 H -.00504 -22.51979 -8.03562 -7.51179 3 H -.00504 -22.51979 -8.03562 -7.51179 4 O(17) .09802 -59.42481 -21.20426 -19.82198 ------------------------------------------------------------------------------ ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Warning! Using spin rather than total density! --- Only the electronic contributions will be computed --- Atomic Center 1 is at -.021142 .543231 .000000 Atomic Center 2 is at .158563 1.036966 .871810 Atomic Center 3 is at .158563 1.036966 -.871810 Atomic Center 4 is at -.021142 -.734569 .000000 ----------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR ----------------------------------------------------- 1 Atom .298838 -.115349 -.183489 2 Atom -.018598 .010318 .008280 3 Atom -.018598 .010318 .008280 4 Atom 2.540947 -1.252690 -1.288257 ----------------------------------------------------- Center ---- Spin Dipole Couplings ---- XY XZ YZ ----------------------------------------------------- 1 Atom -.074772 .000000 .000000 2 Atom .004800 .007098 .035617 3 Atom .004800 -.007098 -.035617 4 Atom -.099769 .000000 .000000 ------------------------------------------------------------------------------ Anisotropic Spin Dipole Couplings in Principal Axis System ------------------------------------------------------------------------------ Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -.1835 -7.077 -2.525 -2.361 .0000 .0000 1.0000 Baa -.1835 -7.077 -2.525 -2.361 .0000 .0000 1.0000 1 N(14) Bbb -.1284 -4.953 -1.767 -1.652 .1724 .9850 .0000 Bcc .3119 12.030 4.293 4.013 .9850 -.1724 .0000 1/R**3 -.5394 -20.803 -7.423 -6.939 Baa -.0268 -14.276 -5.094 -4.762 -.2361 -.6571 .7158 2 H Bbb -.0193 -10.278 -3.667 -3.428 .9631 -.2560 .0828 Bcc .0460 24.554 8.762 8.190 .1288 .7090 .6933 1/R**3 .0633 33.780 12.053 11.268 Baa -.0268 -14.276 -5.094 -4.762 .2361 .6571 .7158 3 H Bbb -.0193 -10.278 -3.667 -3.428 .9631 -.2560 -.0828 Bcc .0460 24.554 8.762 8.190 .1288 .7090 -.6933 1/R**3 .0633 33.780 12.053 11.268 Baa -1.2883 93.221 33.264 31.095 .0000 .0000 1.0000 4 O(17) Bbb -1.2553 90.837 32.413 30.300 .0263 .9997 .0000 Bcc 2.5436 -184.059 -65.677 -61.395 .9997 -.0263 .0000 1/R**3 -1.2318 89.138 31.807 29.733 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------- Vincenzo Barone | Professor of Theoretical Chemistry | Dipartimento di Chimica | tel. +39-81-5476503 Universita' Federico II | fax +39-81-5527771 via Mezzocannone 4 | e-mail ENZO@CHEMNA.DICHI.UNINA.IT I-80134 Napoli | Italy you might also want to read some of his papers i.e. V. Barone and C. Adamo Theor. Chim. Acta 91 (1995) 129 .. .. Chem. Phys. Letters 224 (1994) 432 .. J. Chem Phys 101 (1994) 10666 or posibly Leif A Eriksson Internationa Journal of Quantum Chemistry vol52 879-901 (1994) The impresion I get -so far- is that good acuracy can be got for anistropic constants with most ab-initio methods. For isortopic ones you need good basis sets with split cores and DFT b3lyp seems to do particularily well. If not using DFT meed big CC or CI calculations which mean V Small molecules only hope this all helps Larry Cuffe Chemistry Dept U.C.D Dublin From: gaussian.com!fox@lorentzian.com (Doug Fox) Subject: Re: CCL:EPR g-factors To: uunet!blue.weeg.uiowa.edu!jhjensen%lorentzian.com@uunet.uu.net (Jan H. Jensen) Date: Fri, 25 Sep 1998 15:56:23 -0400 (EDT) MIME-Version: 1.0 Dr. Jensen, Gaussian 98 includes anisotropic hyperfine couplings for HF, DFT etc. Anything which can create a UHF style density. You can check Chem.Phys. Lett, vol 262. pp 201 (1996) and J.Chem.Phys vol 105 pp 11060 (1996) for details on implementation and some examples. Mime-Version: 1.0 Date: Tue, 29 Sep 1998 16:39:26 -0600 To: "Jan H. Jensen" From: schrecke@t12.lanl.gov (Georg Schreckenbach) Subject: Re: CCL:EPR g-factors Dear Jan: > > I am interested in calculating anisotropic EPR g-factors using ab >initio electronic structure theory. I would like to know what programs can >calculate this property, and what kind of accuracy one can expect. > It seems to me that the g-tensor is currently a "hot" field, and various groups seem to work on it. This means, on the other hand, that no approach is well-established yet. Also, I would doubt that any standard program can do the g-tensor yet. We have developed a DFT based method that seems to work reasonably well for first-row radicals with one unpaired electron. Cf. our paper in J. Phys. Chem. A 1997, 101, 3388; the program is currently not publicly available. The DFT results were not too bad. One real difficulty turned out to be the extremely strong influence of the host matrix on experimental g-tensors. Another DFT g-tensor paper is J. Chem. Phys. 1997, 107, 2488. For ab initio, cf. J. Chem. Phys. 1998, 108, 7587 and, in particular, various papers by Lushington and Grein; they are referenced in the papers cited. Best regards, Georg P.S. I am very interested in your summary! -- ============================================================== Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 M.S. B268, Los Alamos National E-mail: schrecke@t12.lanl.gov Laboratory, Los Alamos, New Mexico, 87545, USA Internet: http://www.t12.lanl.gov/~schrecke/ ============================================================== Your best best for decent results without a facing a huge learning curve is to use DFT level treatments implemented in conjunction with ADF (Amsterdam Density Functional). In terms of methodology you have two choices, as outlined in each of the following: AUTHOR(s): Schreckenbach, Georg Ziegler, Tom TITLE(s): Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory. In: The journal of physical chemistry. a, molecule MAY 01 1997 v 101 n 18 Page: 3388 AUTHOR(s): van Lenthe, Erik Wormer, Paul E.S. van der Avoird, Ad TITLE(s): Density functional calculations of molecular g-tensors in the zero-order regular approximation for relativistic effects. In: The journal of chemical physics. AUG 15 1997 v 107 n 7 Page: 2488 In general one can expect to reproduce experimental trends fairly well for most systems and get within a 20-30% error in comparing with experimental values for deviations from the free electron g-value (with the exception of very small deviations). One usually does better with multi-reference CI calculations (see: J. Chem. Phys. 106 (1997) 3292 and Int. J. Quantum Chem. 60 (1996) 467) but these are very labor intensive. - Gerry On Wed, 23 Sep 1998, Jan H. Jensen wrote: > > Hello, > > I am interested in calculating anisotropic EPR g-factors using ab > initio electronic structure theory. I would like to know what programs can > calculate this property, and what kind of accuracy one can expect. > > Best regards, Jan Jensen > > =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- > Jan H. Jensen Assistant Professor > Department of Chemistry jan-jensen@uiowa.edu > University of Iowa Phone:(319) 335-1108 > Iowa City, IA 52242 FAX: (319) 335-1270 > http://www.uiowa.edu/~chemdept/faculty/jensen/ > =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- > > > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > Gerry Lushington Ohio Supercomputer Center 1224 Kinnear Rd. Columbus OH 43212-1163 Ph. 614-292-6036 Fax 614-292-7168 From chemistry-request@www.ccl.net Thu Oct 1 16:22:02 1998 Received: from ifi.unicamp.br (lua.ifi.unicamp.br [143.106.6.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA12084 Thu, 1 Oct 1998 16:22:00 -0400 (EDT) Received: (from daemon@localhost) by ifi.unicamp.br (8.8.8/8.8.8) id RAA22533 for ; Thu, 1 Oct 1998 17:21:27 -0300 (BSC) Received: from dfa01.ifi.unicamp.br(143.106.6.152) via SMTP by lua.ifi.unicamp.br, id smtpdaaypra; Thu Oct 1 17:21:26 1998 Received: (from cyrillo@localhost) by dfa01.ifi.unicamp.br (8.6.9/8.6.9) id RAA00412 for CHEMISTRY@www.ccl.net; Thu, 1 Oct 1998 17:22:56 -0300 From: Marcio Cyrillo - pos Message-Id: <199810012022.RAA00412@dfa01.ifi.unicamp.br> Subject: mopac output To: CHEMISTRY@www.ccl.net (Lista de Quimica) Date: Thu, 1 Oct 1998 17:22:56 -0300 (BSC) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear all, I am interested in obtaining the S (overlap) matrix from MOPAC6.0 output. Does anyone know how I can accomplish this task? I have tried several keywords but none of them produce me the S matrix. It appears only as a component of 1Electron matrix, but I would like to have the S elements, not the Hcore elements. Thanks in advance, Marcio.