From Bernd.Hartke@RUS.Uni-Stuttgart.DE Wed Feb 8 03:37:48 1995 Received: from dfunms.rus.uni-stuttgart.de for Bernd.Hartke@RUS.Uni-Stuttgart.DE by www.ccl.net (8.6.9/930601.1506) id CAA00444; Wed, 8 Feb 1995 02:58:28 -0500 From: Received: from servus02.rus.uni-stuttgart.de by dfunms.rus.uni-stuttgart.de with SMTP id AA18569 (5.65c8/DFUE-M1.0 for ); Wed, 8 Feb 1995 08:58:26 +0100 Received: from servus07.rus.uni-stuttgart.de by servus02.rus.uni-stuttgart.de (AIX 3.2/UCB 5.64/SERVus-1.2) id AA45778; Wed, 8 Feb 1995 08:58:25 +0100 Received: by servus07.rus.uni-stuttgart.de (AIX 3.2/UCB 5.64/4.03) id AA26765; Wed, 8 Feb 1995 08:58:25 +0100 Message-Id: <9502080758.AA26765@servus07.rus.uni-stuttgart.de> Subject: CCL: looking for distance geometry program To: chemistry@ccl.net Date: Wed, 8 Feb 1995 08:58:24 +0100 (MEZ) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1068 Dear netters, I am interested in Distance Geometry. I have read the abstract of the QCPE program DGEOM by Blaney, Crippen, Dearing and Dixon. For my purposes, this program is too heavily geared towards biochemical applications by its requirement of PDB input etc., plus it comes only in VAX BACKUP tape format. Are there any alternatives out there? What I am looking for is a simple implementation of the metric matrix method followed by some method for triangle inequality bounds smoothing, metrization, or refinement; without any fancy I/O options (input of just the distance bounds would be fine); preferably in Fortran and under unix; and obtainable via ftp. Am I asking for too much, or does someone know of a program meeting most of these criteria? Thank you for your help! Bernd -- Dr. Bernd Hartke e-mail: bernd.hartke@rus.uni-stuttgart.de Dep. of Theoretical Chemistry University of Stuttgart Pfaffenwaldring 55 Phone: +49-711-685-4409 70569 Stuttgart FAX: +49-711-685-4442 GERMANY From praa2@cluster1.urz.uni-halle.de Wed Feb 8 05:37:55 1995 Received: from mlucom.urz.uni-halle.de for praa2@cluster1.urz.uni-halle.de by www.ccl.net (8.6.9/930601.1506) id FAA01302; Wed, 8 Feb 1995 05:20:48 -0500 From: Received: from cluster1.urz.Uni-Halle.DE by mlucom.urz.uni-halle.de with SMTP (1.36.108.7/15.6) id AA14686; Wed, 8 Feb 1995 11:19:37 +0100 Posted-Date: Wed, 8 Feb 1995 11:20:37 +0100 (MEZ) Received-Date: Wed, 8 Feb 1995 11:19:37 +0100 Received: by cluster1.urz.uni-halle.de (AIX 3.2/UCB 5.64/4.03) id AA58618; Wed, 8 Feb 1995 11:20:37 +0100 Message-Id: <9502081020.AA58618@cluster1.urz.uni-halle.de> Subject: CCL: Summary NBO for DFT available ? To: chemistry@ccl.net Date: Wed, 8 Feb 1995 11:20:37 +0100 (MEZ) X-Mailer: ELM [version 2.4 PL22] Content-Type: text Content-Length: 5476 Dear Netters, A couple of days before I submitted the following question to CCL, but up to now only two responses dealing with the question were received. So, I submit my inquiry once again, desperately hoping of any additional answers. Beside the NBO-tool I'm mainly interested in other analysing tools. Now the original question: Subject : CCL:NBO for DFT available ? >Dear netters, > >i was wondering if there is a customized interface of the NBO-tool >(natural bond orbital analysis by Reed/Weinhold) for using in connection >with 'native' DFT-codes (like DeFT, deMon, DGauss, ...) as available >for common ab-initio/semiempirical codes (GaussianXX, GAMESS, Mopac ...). > >I've realized that within G92/DFT this tool is available also for dft >calculations. Unfortunately I need this tool in connection with one of the >above mentioned 'native' dft codes. > >Though the ks-orbitals do not have the same physical meaning as the canonical >hf-orbitals, is such a tool reliable for the description e.g. the metal-ligand >interaction ? > >Are there other tools (maybe density difference maps, fragment orbital analysis, ...) >for a qualitative and/or quantitative analysis of such interactions ? > >Any suggestions or hints are grateful appreciated. > >Many thankx in advance > > Peter The answers I got are appended: ---------------------------------------------------------------------------------------- Message-Id: <9502011724.AA17581@nylon.es.dupont.com> Peter, I'm interested in the same question. If you do not post the substantive responses to the CCL could you please mail me a copy? Thanks, Paul Soper soperpd@esvax.dnet.dupont.com ----------------------------------------------------------------- Paul Soper All the usual disclaimers apply DuPont Central Research soperpd@esvax.dnet.dupont.com P.O. Box 80328 Tel (302)-695-1757 Wilmington, DE 19880-0328 FAX (302)-695-8412 ----------------------------------------------------------------- ----------------------------------------------------------------------------------------- From: sgustaf@rhea.cray.com (Susan M. Gustafson) Peter, I am the main support person for UniChem (DGauss) here at Cray. Sorry to say that at this time DGauss does not have NBO analysis. We have considered putting it in, but have not done so to date. Best regards, Susan -------------------------------------------------------- Susan M. Gustafson, Ph.D. Phone: (612) 683-3662 Cray Research, Inc. e-mail: sgustaf@cray.com -------------------------------------------------------- ------------------------------------------------------------------------------------------ From: Eric Patterson Peter, The NBO source code is available from the Quantum Chemistry Program Exchange (QCPE) at Indiana University. From the code, you can build a program-specific NBO routine (i.e. for Gaussian), or you can build a stand-alone version (GENNBO). It is also usually possible to attach the NBO routine to your own, non-supported ESS program with a little bit of work. All of this is explained in the manual that should come with the code. Contact QCPE by telneting to qcpe6.chem.indiana.edu (log in as anonymous). Hope this helps. Eric Patterson University of Wisconsin-Madison ----------------------------------------------------------------------------------------- From: kaupp@vsibm1.mpi-stuttgart.mpg.de (Martin Kaupp) Hallo, habe leider keine Antwort (ich verwende falls noetig eben auch die NBO Analyse in G92/DFT), aber waere sehr interessiert zu erfahren, was sich bei der Anfrage ergibt. Viele Gruesse, Martin Kaupp ---------------------------------------------------------------------- | 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 | | | ---------------------------------------------------------------------- ------------------------------------------------------------------------------------------------ Many thankx in advance Peter From gl@coil.mdy.univie.ac.at Wed Feb 8 07:37:59 1995 Received: from coil.mdy.univie.ac.at for gl@coil.mdy.univie.ac.at by www.ccl.net (8.6.9/930601.1506) id HAA02285; Wed, 8 Feb 1995 07:15:44 -0500 Received: by coil.mdy.univie.ac.at (931110.SGI/930416.SGI.AUTO) for CHEMISTRY@ccl.net id AA23847; Wed, 8 Feb 95 13:14:23 +0100 From: "Gerald Loeffler" Message-Id: <9502081314.ZM23845@coil.mdy.univie.ac.at> Date: Wed, 8 Feb 1995 13:14:20 +0100 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: CHEMISTRY@ccl.net Subject: Books on Mix of DFT with MD, again Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Hi again, unfortunately I got 0 (in words: zero) answers to my question on books that cover the mix of "classical" Molecular Dynamis with Density Functional Calculations. Here is my original mail again - and please: Enlighten my this time! Dear Net-chemists, after doing "classical" Molecular Dynamics of solvated proteins I'm thinking about treating small parts of my proteins with Density Functional Calculations, while retaining the old MD force field for the rest of the system. Since my background is mostly in classical MD, I'm in desparate need of GOOD literature! So if you have any must-reads in mind, please share your knowledge with me! I'm thinking of books, but very thorough reviews would certainly be welcome, too! Thanx in advance, Gerald -- Gerald Loeffler PhD student in Theoretical Biochemistry Email: gl@mdy.univie.ac.at Phone: +43 1 40480 612 Fax: +43 1 4028525 Mail: University of Vienna Institute for Theoretical Chemistry Theoretical Biochemistry Group Waehringerstrasse 17/Parterre A-1090 Wien, Austria #include "fancy_ASCII_picture" #include "funny_statement" #include "standard_disclaimer" From herbert.homeier@rchs1.chemie.uni-regensburg.de Wed Feb 8 08:37:59 1995 Received: from comsun.rz.uni-regensburg.de for herbert.homeier@rchs1.chemie.uni-regensburg.de by www.ccl.net (8.6.9/930601.1506) id IAA02789; Wed, 8 Feb 1995 08:01:57 -0500 Received: from rchs1.chemie.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA12520 (5.65c/IDA-1.4.4 for ); Wed, 8 Feb 1995 14:01:52 +0100 Received: by rchs1.chemie.uni-regensburg.de (4.1/URRZ-sub (1.5)) id AA10506; Wed, 8 Feb 95 14:03:28 +0100 Date: Wed, 8 Feb 95 14:03:28 +0100 From: Herbert Homeier (t4720) Message-Id: <9502081303.AA10506@rchs1.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net Subject: Re: CCL:Propose: A Hypermail conversion of the CCL Dear CCLers, Steven Bachrach and Soaring Bear pointed out that the following URL does not work. > There is now a hypermail entry point to the Automated Archive of Mailing Lists > (that presently mirrors new CCL messages). It works, maybe it could be improved. > See: > > http://rchs1.chemie.uni-regensburg.de/gopher/.maillist/ > The correct URL is http://rchs1.chemie.uni-regensburg.de/gopher/pub/.maillist/ I am sorry for any inconvenience caused by the error. Best regards Herbert Homeier -------------------------------------------------------------- Dr. Herbert H. H. Homeier Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg D-93040 Regensburg, Germany Phone: +49-941-943 4720 FAX : +49-941-943 2305 email: na.hhomeier@na-net.ornl.gov HOMEPAGE --------------------------------------------------------------- From moshe_o@VNET.IBM.COM Wed Feb 8 09:37:55 1995 Received: from VNET.IBM.COM for moshe_o@VNET.IBM.COM by www.ccl.net (8.6.9/930601.1506) id JAA03941; Wed, 8 Feb 1995 09:35:33 -0500 Message-Id: <199502081435.JAA03941@www.ccl.net> Received: from HAIFASC3 by VNET.IBM.COM (IBM VM SMTP V2R2) with BSMTP id 8716; Wed, 08 Feb 95 09:35:10 EST Date: Wed, 8 Feb 95 16:33:37 IST From: "Moshe Olshansky" To: chemistry@ccl.net Subject: Moderately large example A follow-up to my earlier request for 300 to 500 basis functions Hartree-Fock (SCF) example - is there any data base where one can find such examples (i.e. some list of molecules with their geometries and "recommended" basis sets)? Moshe Olshansky moshe_o@vnet.ibm.com From moshe_o@VNET.IBM.COM Wed Feb 8 09:40:06 1995 Received: from VNET.IBM.COM for moshe_o@VNET.IBM.COM by www.ccl.net (8.6.9/930601.1506) id IAA03590; Wed, 8 Feb 1995 08:50:35 -0500 Message-Id: <199502081350.IAA03590@www.ccl.net> Received: from HAIFASC3 by VNET.IBM.COM (IBM VM SMTP V2R2) with BSMTP id 7938; Wed, 08 Feb 95 08:50:05 EST Date: Wed, 8 Feb 95 15:48:33 IST From: "Moshe Olshansky" To: chemistry@ccl.net Subject: Moderately large SCF example Dear netters! We are looking for Hartree-Fock example containing 300 to 500 basis functions (we need GAMESS-like input for such an example). We would like as many examples as possible, since we need them to test certain technique. Please send such examples to moshe_o@vnet.ibm.com Thank you in advance Moshe Olshansky IBM Israel Science & Technology From palres.dnet.sandoz.com!bowlus@sandoz.com Wed Feb 8 10:37:56 1995 Received: from tigger.jvnc.net for palres.dnet.sandoz.com!bowlus@sandoz.com by www.ccl.net (8.6.9/930601.1506) id KAA05236; Wed, 8 Feb 1995 10:33:34 -0500 Received: from sndzeh.UUCP by tigger.jvnc.net with UUCP id AA09650 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Wed, 8 Feb 1995 10:33:34 -0500 Message-Id: <199502081533.AA09650@tigger.jvnc.net> Date: Wed, 8 Feb 95 10:27:48 -0500 From: bowlus@palres.dnet.sandoz.com (Steve Bowlus) To: "chemistry@ccl.net"@SNDZEH.dnet.sandoz.com Cc: BOWLUS@sandoz.com Subject: MGMS International Meeting Can someone provide me with a pointer to the organizer for the Molecular Graphics and Modeling Society's conference, which is to be held in Australia in July or August, 1995? Thanks in advance, S. Bowlus bowlus@sandoz.com From ADAMO@CHEMNA.DICHI.UNINA.IT Wed Feb 8 10:39:23 1995 Received: from CHEMNA.DICHI.UNINA.IT for ADAMO@CHEMNA.DICHI.UNINA.IT by www.ccl.net (8.6.9/930601.1506) id JAA04050; Wed, 8 Feb 1995 09:40:21 -0500 From: Received: from CHEMNA.DICHI.UNINA.IT by CHEMNA.DICHI.UNINA.IT (PMDF V4.3-10 #3559) id <01HMT8OKZEXS000081@CHEMNA.DICHI.UNINA.IT>; Wed, 08 Feb 1995 15:40:58 +0100 (CET) Date: Wed, 08 Feb 1995 15:40:57 +0100 (CET) Subject: Hybrid DFT approach To: chemistry@ccl.net Message-id: <01HMT8OL23DU000081@CHEMNA.DICHI.UNINA.IT> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: ADAMO MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear net-ters, I shold like to add something to the hybrid DFT approaches (B3LYP and so on) and to have your advice. The first point is (about the discussion between Johnson and Gaussian Inc.) that that the following references could be added to the B3LYP bibliografy: [1] V. Barone, C. Adamo, "Theoretical study of direct and water assisted isomerization of formaldehyde radical cation. A comparison between density functional and post Hartree-Fock approaches" Chem. Phys. Lett. 224 (1994) 432, erratum ibid. 228 (1994) 499 [2]V. Barone " Inclusion of Hartee-Fock exchange in the density functional approach. Benchmark computations for diatomic molecules containing H, B, C, N, O and F atoms, Chem. Phys. Lett. 226 (1994) 392. [3] V. Barone " Inclusion of Hartree-Fock exchange in density functional methods. Hyperfine structure of second row atoms and hydrides", J. Chem. Phys. 101 (194) 6834. [4]V. Barone " Characterization of the potential energy surface of the HO2 molecular system by a density functional approach", J. Chem. Phys. 101 (1994) 10666. [5]V. Barone, C. Adamo "Proton transfer in model hydrogen-bonded systems by a density functional approach" Chem. Phys. Lett. 231 (1994) 295. [6]F. Lelj, C. Adamo V. Barone " Role of the Hartree-Fock exchange in density functional theory. Some aspects of the conformational potential energy surface of glycine in the gas-phase" Chem. Phys. Lett. 230 (1994) 189. [7]V. Barone, L. Orlandini e C. Adamo, "Density functional study of diborane, dialane and digalane", J. Phys. Chem. 98 (1994) 13185. [8]V. Barone, C.Adamo, F. Lelj "Conformational behaviour of gaseous glycine by a density functional approach", J. Chem. Phys. 101 (1995) 366. [9]C. Adamo V. Barone, F. Fortunelli " Validation of self-consistent hybrid density functionals for the study of structural and electronic characteristic of organic pi-radicals, J. Chem. Phys. 102 (1995) 384. Please note that at least paper n. 2 is a systematic study. The second point is on the nature of the hybrid approaches. Since there are in the B3LYP method 3 parameters fitted on experimental values, should B3LYP be considered a semiempirical method? Ciao Carlo ------------------------------------------------------------------------------- Carlo Adamo | tel. +39-81-5476504 Dipartimento di Chimica | fax +39-81-5527771 via Mezzocannone 4 | e-mail ADAMO@CHEMNA.DICHI.UNINA.IT I-80134 Napoli | Italy | ________________________________________________________________________________ From jkl@ccl.net Wed Feb 8 11:38:13 1995 Received: for jkl@ccl.net by www.ccl.net (8.6.9/930601.1506) id LAA06486; Wed, 8 Feb 1995 11:34:56 -0500 Date: Wed, 8 Feb 1995 11:34:56 -0500 From: Jan Labanowski Message-Id: <199502081634.LAA06486@www.ccl.net> To: bowlus@palres.dnet.sandoz.com Subject: Re: CCL:MGMS International Meeting In-Reply-To: Mail from 'bowlus@palres.dnet.sandoz.com (Steve Bowlus)' dated: Wed, 8 Feb 95 10:27:48 -0500 Cc: chemistry@ccl.net, jkl@ccl.net > Can someone provide me with a pointer to the organizer for the Molecular > Graphics and Modeling Society's conference, which is to be held in > Australia in July or August, 1995? Did you ever check the conferences file available in CCL archives? It can be accessed via ftp (www.ccl.net in /pub/chemistry/info), via gopher: gopher gopher.ccl.net 73 info conferences WWW: http://www.ccl.net/chemistry.html Computational Chemistry Archive Information Conferences or via e-mail by sending a message: select chemistry size 60kb limit 300kb cd info ls get conferences quit to MAILSERV@ccl.net -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From mmadrid@gardel.psc.edu Wed Feb 8 12:44:42 1995 Received: from gardel.psc.edu for mmadrid@gardel.psc.edu by www.ccl.net (8.6.9/930601.1506) id LAA06690; Wed, 8 Feb 1995 11:40:32 -0500 Received: by gardel.psc.edu (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA12536; Wed, 8 Feb 95 11:40:30 -0500 From: "Marcela Madrid" Message-Id: <9502081140.ZM12534@gardel.psc.edu> Date: Wed, 8 Feb 1995 11:40:23 -0500 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: CCL: Nucleic Acid and Protein Sequence workshop Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOP FOR BIOMEDICAL RESEARCHERS Pittsburgh, Pennsylvania June 4-9, 1995 Pittsburgh Supercomputing Center (PSC) is again offering a five-day workshop on "Nucleic Acid and Protein Sequence Analysis," June 4-9, 1995. It is funded by a grant from the National Center for Human Genome Research of the National Institutes of Health. The workshop will familiarize biomedical researchers with computational methods and provide practice in applying supercomputing resources to problems of concern in macromolecular sequence analysis. Emphasis will be on alignment of and pattern extraction from multiple sequences. Participants will gain practical experience on PSC's Cray C-90 and T3D in (1) comparing and aligning sequences, (2) identifying informative patterns in a set of sequences; and (3) using extracted informative patterns to identify related sequences. Researchers will also learn several approaches to database searching and multiple sequence alignment, how to use profile analysis effectively, and how to identify patterns in their sequences. Participants are encouraged to bring sequence analysis problems from their current research. Extensive documentation will be given at the outset on the PSC computing environment as well as on the specific programs to be employed in the workshop. No prior supercomputing experience is required. Workshop leaders are Dr. Gary Churchill, Cornell University, Dr. Michael Gribskov, San Diego Supercomputing Center, and Dr. Hugh Nicholas, PSC. A limited number of grants to cover travel and hotel accommodations are available for U.S. academic participants. ALL PARTICIPANTS ARE REQUIRED TO PAY A $135 REGISTRATION FEE, IN ADVANCE, UPON ACCEPTANCE INTO THE WORKSHOP. The deadline for submitting applications is April 17, 1995. Enrollment is limited to 20 participants. Additional information about this workshop can be found in http://pscinfo.psc.edu/biomed/workshops95.html * * * * * PITTSBURGH SUPERCOMPUTING CENTER NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOP FOR BIOMEDICAL RESEARCHERS June 4-9, 1995 APPLICATION Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) In order to attend the workshop, will you need funds for travel?___ lodging?___ Please indicate specifically any special housing, transportation or dietary arrangements you will need: __________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, the sequence analysis problems encountered in your research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vita. Graduate students must have a letter of recommendation from a faculty member. If you have requested travel funds, please include the cost of roundtrip air fare from your home to Pittsburgh and indicate the amount of travel funds you will need. ALL PARTICIPANTS WILL BE REQUIRED TO PAY A $135 ADVANCE REGISTRATION FEE UPON ACCEPTANCE INTO THE WORKSHOP. Please return all application materials by APRIL 17, 1995 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Suite 230C Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, blankens@psc.edu or 412/268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. From bonvoisi@cemes.cemes.fr Wed Feb 8 13:38:59 1995 Received: from cix.cict.fr for bonvoisi@cemes.cemes.fr by www.ccl.net (8.6.9/930601.1506) id NAA09014; Wed, 8 Feb 1995 13:14:03 -0500 Received: from cemes.cemes.fr by cix.cict.fr; Wed, 8 Feb 95 19:15:19 +0100 Received: by cemes.cemes.fr; Wed, 8 Feb 95 19:13:54 EST From: bonvoisi@cemes.cemes.fr (Bonvoisin Jacques) Message-Id: <9502081813.AA07117@cemes.cemes.fr> Subject: POVRAY file ? To: chemistry@ccl.net (CCL Computational Chemistry) Date: Wed, 8 Feb 95 19:13:53 EST X-Mailer: ELM [version 2.3 PL11] Dear Netters, Does anyone have a tool to translate a MOPAC, XYZ, ALCHEMY ...file into a POVRAY type file. Thank you for the answer. Sincerely. -- +----------------------------------------------------------------+ | Jacques BONVOISIN | | CNRS/CEMES-LOE Tel : +33 62 25 78 52 | | 29 , rue Jeanne Marvig Fax : +33 62 25 79 99 | | F-31055 Toulouse Cedex Email: bonvoisi@cemes.fr | +----------------------------------------------------------------+ From steckler@sdsc.edu Wed Feb 8 13:41:50 1995 Received: from mailserver.sdsc.edu for steckler@sdsc.edu by www.ccl.net (8.6.9/930601.1506) id NAA09278; Wed, 8 Feb 1995 13:32:40 -0500 Received: from [132.249.201.31] (ara-1.sdsc.edu) by mailserver.sdsc.edu (4.1/4.13) id AA04659; Wed, 8 Feb 95 10:32:34 PST X-Sender: steckler@pop.sdsc.edu Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 8 Feb 1995 10:34:09 -0800 To: chemistry@ccl.net From: steckler@sdsc.edu (Rozeanne Steckler) Subject: West Coast Theoretical Chemistry Conference Cc: steckler@sdsc.edu The 1995 West Coast Theoretical Chemistry conference will be held on March 29 - March 31, 1995 in San Diego, CA. The 3-day conference will feature invited talks, short lectures, and poster sessions. As usual, postdoctoral associates and graduate students are encouraged to give talks and posters. The invited speakers are Dr. David Gange, American Cyanamid, Dr. K.C. Nicolaou, The Scripps Research Clinic, and Prof. M. Bowers, UC Santa Barbara. For more information on the conference or to receive registration materials contact Holly Boyce at boyce@sdsc.edu From LIBRANDO%ICTUNIV.BITNET@phem3.acs.ohio-state.edu Wed Feb 8 14:38:32 1995 Received: from phem3 for LIBRANDO%ICTUNIV.BITNET@phem3.acs.ohio-state.edu by www.ccl.net (8.6.9/930601.1506) id OAA10641; Wed, 8 Feb 1995 14:18:11 -0500 Received: from ES9000.UNICT.IT (MAILER@ICTUNIV) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HMT5SDKU4W984JID@phem3.acs.ohio-state.edu>; Wed, 8 Feb 1995 14:18:03 EDT Received: from ICTUNIV (LIBRANDO) by ES9000.UNICT.IT (Mailer R2.10 ptf000) with BSMTP id 0101; Wed, 08 Feb 95 19:21:22 039 Date: Wed, 08 Feb 1995 19:19:45 +0039 From: "Prof. Vito Librando" Subject: Duplicate messages To: CCL Administrator Message-id: <01HMT5SDL3S2984JID@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Frequently I receive duplicate or triplicate messages. It is possible to reduce or elimitate this occurence? Si cerely Yours. Prof Vito Librando SINCERELY YOURS. PROF. VITO LIBRANDO ------CHEMISTRY DEPARTMENT OF CATANIA UNIVERSITY----------------- ------V.LE A.DORIA, 6 - 95126 CATANIA - ITALY ------LIBRANDO@ICTUNIV.UNICT.IT -- TEL. +39 95 330424 __ FAX: +39 95 330424 ------------------------------------------------------------------- From 6031SCHRADER@VMS.CSD.MU.EDU Wed Feb 8 14:40:06 1995 Received: from VMSA.CSD.MU.EDU for 6031SCHRADER@VMS.CSD.MU.EDU by www.ccl.net (8.6.9/930601.1506) id OAA10908; Wed, 8 Feb 1995 14:32:48 -0500 Received: from VMS.CSD.MU.EDU by VMS.CSD.MU.EDU (PMDF V4.3-10 #8872) id <01HMT45TE7GG91WTF0@VMS.CSD.MU.EDU>; Wed, 08 Feb 1995 13:31:50 -0600 (CST) Date: Wed, 08 Feb 1995 13:31:50 -0600 (CST) From: "David M. Schrader" <6031SCHRADER@VMS.CSD.MU.EDU> Subject: Correlation energy of 3-electron systems To: chemistry@ccl.net Message-id: <01HMT45TEQR691WTF0@VMS.CSD.MU.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: 6031SCHRADER MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT I need to know the electronic correlation energy of the following three-electron systems: LiH+, He2+, and H3. Can you direct me to RHF calculations and accurate ab initio? Thanks. Dave Schrader =============================================================================== David M. Schrader Professor of Chemistry Department of Chemistry | Telephone numbers: Marquette University | (414) 288-3332 (office) Milwaukee, WI 53233 | (414) 288-7066 (FAX) USA | (414) 288-3515 (secretary) Internet: 6031schrader@vms.csd.mu.edu =============================================================================== From lwalsh@aries.scs.uiuc.edu Wed Feb 8 15:38:05 1995 Received: from argus.cso.uiuc.edu for lwalsh@aries.scs.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id PAA11778; Wed, 8 Feb 1995 15:01:54 -0500 Received: from aries.scs.uiuc.edu (aries.scs.uiuc.edu [128.174.90.55]) by argus.cso.uiuc.edu (8.6.9/8.6.9) with SMTP id OAA35349 for <@argus.cso.uiuc.edu:chemistry@ccl.net>; Wed, 8 Feb 1995 14:01:54 -0600 Received: by aries.scs.uiuc.edu (931110.SGI/930416.SGI) for @argus.cso.uiuc.edu:chemistry@ccl.net id AA18855; Wed, 8 Feb 95 14:01:53 -0600 Date: Wed, 8 Feb 1995 14:01:53 -0600 (CST) From: Laura Walsh Subject: Extended Huckel Calculations To: Computational Chemistry List Server Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII What programs are there for an SGI which would do Extended Huckel MO calculations? Thanks. Laura Laura Lynn Walsh, School of Chemical Sciences Computer Center, Box 66-1, 152 Noyes Lab, 505 South Mathews Ave., University of Illinois, Urbana, IL 61801-3364 lwalsh@aries.scs.uiuc.edu (217) 244-0560 From michael@bch48.bch.ncsu.edu Wed Feb 8 16:38:27 1995 Received: from bch48.bch.ncsu.edu for michael@bch48.bch.ncsu.edu by www.ccl.net (8.6.9/930601.1506) id PAA12470; Wed, 8 Feb 1995 15:41:46 -0500 Received: by bch48.bch.ncsu.edu (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA16266; Wed, 8 Feb 95 15:41:38 -0500 From: "Michael R Rothwell" Message-Id: <9502081541.ZM16264@bch48.bch.ncsu.edu> Date: Wed, 8 Feb 1995 15:41:28 -0500 In-Reply-To: bonvoisi@cemes.cemes.fr (Bonvoisin Jacques) "CCL:POVRAY file ?" (Feb 8, 7:13pm) References: <9502081813.AA07117@cemes.cemes.fr> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: bonvoisi@cemes.cemes.fr (Bonvoisin Jacques), chemistry@ccl.net (CCL Computational Chemistry) Subject: Re: CCL:POVRAY file ? Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 I would also be interested in a PDB (or other format) - to - POVRAY converter. POVRAY is a cheap (free) fast raytracer available on almost any platform. It uses ASCII scripts as source files. It seems like a tool just waiting to be used for scientific visualization. From toukie@zui.unizh.ch Wed Feb 8 08:30:36 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.9/930601.1506) id IAA03110; Wed, 8 Feb 1995 08:30:33 -0500 From: Received: from rzurs10.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA08481; Wed, 8 Feb 95 14:30:26 +0100 Received: by rzurs10.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA18177; Wed, 8 Feb 1995 14:30:24 +0100 Message-Id: <9502081330.AA18177@rzurs10.unizh.ch> Subject: Info needed re molec. dimensl. parameters To: chemistry@ccl.net Date: Wed, 8 Feb 1995 14:30:23 +0100 (MET) Status: R Dear Colleagues; I am interested in learning about the molecular dimensional parameters known as "solvent accessible surface", "solvent inaccessible volume", "hard volume", and "packing". If anyone can recommend review or articles in which these molecular dimensional parameters are clearly defined and discussed, I would be grateful if you could share your information with me. I am also in- terested in learning the difference between van der Waals surfaces and solvent accessible surfaces [e.g., Int. J. Quant. Chem. 44: 203-218 (1992]. In some molecular dimensional calculations I have seen, use is made of a "probe radius". Exactly what does the "probe radius" refer to, and how does one go about selecting a value for the probe radius? Finally, for some calculations I would like to perform, I need to know the van der Waals radii of atoms in different types of molecules. For instance, I am given to understand that the van der Waals radius of carbon in benzene is 1.9924 A, whereas the van der Waals radius of hydrogen in benzene is 1.3582 A. Can anyone recommend a published source containing a table of van der Waals radii for atoms in different types of molecules? Thanks in advance to all responders. Sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund-, und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich 7, Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83 From aiba@ir.phys.chem.ethz.ch Wed Feb 8 09:34:22 1995 Received: from debye for aiba@ir.phys.chem.ethz.ch by www.ccl.net (8.6.9/930601.1506) id JAA03935; Wed, 8 Feb 1995 09:34:17 -0500 Date: Wed, 8 Feb 1995 15:23:27 +0200 Message-Id: <95020815232682@ir.phys.chem.ethz.ch> From: aiba@ir.phys.chem.ethz.ch (Ayaz Bakasov, Phys. Chem., ETH Zurich) To: chemistry@ccl.net Subject: ???: ftp-able 2e-electron code X-VMS-To: SMTP%"chemistry@ccl.net" X-VMS-Cc: AIBA Status: R Dear Netters, can anyone advice me whether there are ftp-able programmes, in FORTRAN, which evaluate 2e-4center-integrals provided the geometry is given ? [or even commercial programmes] The need is to manipulate these integrals in a code which takes them as input. So, there must be a possibility to control evaluation and the form of the output. The form in which g92 outputs the integrals is, very unfortunately, not suitable for our purposes. Ideally, I look for a program which could be taken as a subroutine and told what particular 2e-4center-integral to evaluate (not all at each run!). Thanks for your responses. It will be my pleasure to put them together and post in the net afterwards. Ayaz Bakasov. From polowin@hyper.hyper.com Wed Feb 8 17:38:04 1995 Received: from quartz.sentex.net for polowin@hyper.hyper.com by www.ccl.net (8.6.9/930601.1506) id RAA15114; Wed, 8 Feb 1995 17:34:11 -0500 Received: from hyper.hyper.com (Uhyper@localhost) by quartz.sentex.net (8.6.5/8.6.9) with UUCP id RAA08400 for ccl.net!chemistry; Wed, 8 Feb 1995 17:31:38 -0500 Received: by hyper.hyper.com.hyper.com (920330.SGI/890607.SGI) (for ccl.net!chemistry) id AA21267; Wed, 8 Feb 95 17:30:56 -0500 Date: Wed, 8 Feb 95 17:30:56 -0500 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9502082230.AA21267@hyper.hyper.com.hyper.com> To: chemistry@ccl.net Subject: Re: CCL:Extended Huckel Calculations > Date: Wed, 8 Feb 1995 14:01:53 -0600 (CST) > From: Laura Walsh > Subject: CCL:Extended Huckel Calculations > > What programs are there for an SGI which would do Extended Huckel MO > calculations? HyperChem has a semi-empirical module that runs on an SGI; it will perform EHMO calculations (among others) and returns its results to a networked PC front-end. Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@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 pat@mercury.aichem.arizona.edu Wed Feb 8 18:37:59 1995 Received: from mercury.aichem.arizona.edu for pat@mercury.aichem.arizona.edu by www.ccl.net (8.6.9/930601.1506) id SAA16132; Wed, 8 Feb 1995 18:31:59 -0500 Received: by mercury.aichem.arizona.edu (5.65/DEC-Ultrix/4.3) id AA15233; Wed, 8 Feb 1995 16:28:06 -0700 Date: Wed, 8 Feb 1995 16:25:25 -0700 (MST) From: Pat Walters Subject: Re: CCL:POVRAY file ? To: CCL Computational Chemistry In-Reply-To: <9502081541.ZM16264@bch48.bch.ncsu.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 8 Feb 1995, Michael R Rothwell wrote: > I would also be interested in a PDB (or other format) - to - POVRAY converter. > POVRAY is a cheap (free) fast raytracer available on almost any platform. It > uses ASCII scripts as source files. It seems like a tool just waiting to be > used for scientific visualization. If someone sends me a the specifications and a few sample files I'd be glad to add the POVRAY file format to Babel. Then people could go from just about anything to POVRAY. Pat _________________________________________________________________________ W. Patrick Walters pat@mercury.aichem.arizona.edu Graduate Student http://mercury.aichem.arizona.edu/pat.html Laboratory for Artificial Intelligence in Chemistry * Dept of Chemistry * * * University of Arizona, Tucson AZ 85721 * * * Voice : 602-621-6334 FAX : 602-621-8407 *** "At least it's a dry heat" * _______________________________________________________*__________________ From mf10119@sc.msc.edu Wed Feb 8 18:54:22 1995 Received: from noc.msc.edu for mf10119@sc.msc.edu by www.ccl.net (8.6.9/930601.1506) id SAA15788; Wed, 8 Feb 1995 18:01:02 -0500 From: Received: from sc.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA22194; Wed, 8 Feb 95 17:00:58 -0600 Received: by sc.msc.edu (5.61/MSC/v3.0s(901129)) id AA335600; Wed, 8 Feb 95 17:00:57 -0600 Date: Wed, 8 Feb 95 17:00:57 -0600 Message-Id: <9502082300.AA335600@sc.msc.edu> To: chemistry@ccl.net Subject: Non-Linear-Optics_and_MOPAC93 Hi netters. One year ago (more or less) I posted a question about a strange behaviour in MOPAC 93 when it is requested to calculate frequency-dependent NLO proper- ties. This code use the TDHF equations and it is the same method implemented in HONDO package (Karna S.P., Dupuis M., J. Comp. Chem, vol.12,p.487,(1991)). The method is able to calculate the frequency-dependent values up to the first pole (i.e. the homo-lumo gap). If I'm investigating a Second Harmonic Generation effect, it means that the fundamental perturbating frequency can't go beyond half the gap; if I'm investigating a Third Harmonic Generation effect, it can't go beyond 1/3 gap. An example of such a calculation is shown in Karna S.P., Prasad P.N, Dupuis M, J. Chem. Phys. 94 1171 (1991). Calculations were carried out with the ab-initio code HONDO. I've tried to run MOPAC93 with the same molecule (p-nitroaniline) and I still got strange results. Strange means out-of-format numbers... The calculated homo-lumo gap is between 8.2 and 8.4 eV (it depends on the semiempirical methods, AM1, MNDO or PM3), but i get a "resonance" at 1.7 eV of fundamental frequency for a SHG effect and at 1.2 eV for a THG effect. Karna, Prasad & Dupuis have been able to calculate with TDHF equations SHG >from 0 to 1.786 eV and THG from 0 to 1.494 eV of fundamental frequency. One year ago I had similar problems in calculating NLO dispersion for fullere- nes. The value at w=0.65 eV for SHG in C70 was absolutely meaningless (i.e. very different from zero). I would like to know if anybody else have faced (or is fighting with) the same problem AND/OR if you are aware of referencies, people using MOPAC93-TDHF to get frequency-dependent non-linear tensors AND/OR whatever you guess could help me. I will post a summary if I receive some answers. Many thanks. Marianna ++++++++++++++++++++++++++++++ MARIANNA FANTI PhD Student Dept. of Chemistry 207 Pleasant street S.E University of Minnesota Minneapolis, MN 55414 Minnesota, USA e-mail: mf10119@sc.msc.edu +++++++++++++++++++++++++++++ From mf12101@sc.msc.edu Wed Feb 8 20:38:02 1995 Received: from noc.msc.edu for mf12101@sc.msc.edu by www.ccl.net (8.6.9/930601.1506) id UAA17129; Wed, 8 Feb 1995 20:15:39 -0500 From: Received: from sc.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA03387; Wed, 8 Feb 95 19:15:39 -0600 Received: by sc.msc.edu (5.61/MSC/v3.0s(901129)) id AA379608; Wed, 8 Feb 95 19:15:39 -0600 Message-Id: <9502090115.AA379608@sc.msc.edu> Subject: polyrate To: CHEMISTRY@ccl.net Date: Wed, 8 Feb 95 19:15:38 CST X-Mailer: ELM [version 2.3 PL11] With respect to: >I am trying to model the chemical reactions of some polyatomic >gases on the polysilicon surface. Firstly, I want to calculate the reaction >constants of those reactions and I found that the QCPE program "Polyrate" >would fit this purpose. Is there any other possibilities? >And does anybody know the contact point(fax or e-mail) of Donald G. Truhlar >who is one of authors of "Polyrate"? >Any suggestions shall be greatly appreciated. >Bye. > >Jai K. Shin We (Rozeanne Steckler, Wei-Ping Hu, Ivan Rossi, and myself) have just completed POLYRATE 6.5, and we are finishing a few small details on the documentation. We also expect to have MORATE 6.5 done very soon. I do not recommend using older versions. Versions 6.5 have a new form for the keyword input, which I hope will be stable over a reasonable period of time. However, the input differs from previous input so new users will want to start with 6.5 rather than start with an older version and then convert. I am preparing a mailing describing the new versions and explaining the licensing, distribution, etc. I plan to send the mailing out by postal mail (i.e., the kind that uses stamps and envelopes) before the end of the month. The new versions of both codes will be distributed by San Diego Supercomputer Center, by QCPE, and through the Computer Physics Communication Program Library. Further details will be available soon in my mailing and also in the May issue of QCPE Bulletin. If you would like to receive the mailing when it is ready, please send me your name and mailing address, and I will send you a personal copy when everything is ready. Background: POLYRATE (version 4.0.1 is described in Ref. 1) is a computer program for calculating unimolecular and bimolecular chemical reaction rates of polyatomic species (and also of atoms and diatoms as special cases) from analytic potential energy functions or electronic structure input data. Rate constants are calculated by variational transition state theory (Ref. 2), and tunneling contributions may be estimated by semiclassical small-curvature and large-curvature tunneling approximations. Rate constants may be calculated for canonical or microcanonical ensembles and for reactions in the gas phase or solid state or at gas-solid interfaces. In addition, rates may be calculated for adiabatic and diabatic reactions in which one or more of the vibrational modes is restricted to the ground state or to the first excited state, while the translational, rotational, and remaining vibrational modes are treated thermally. The program may also be used to find stationary geometries of reactants, products, and transition states and to calculate reaction paths, Arrhenius parameters, and equilibrium constants. MORATE is an interface of POLYRATE with MOPAC-version 5.05mn. The latter is a very portable version of MOPAC developed and enhanced at the University of Minnesota. Whereas POLYRATE obtains the required energy, gradient, and hessian data for its dynamics calculations from analytic potential energy surfaces or electronic structure data in input files, MORATE calculates all energies, gradients, and hessians "on the fly" by carrying out MINDO/3, MNDO, AM1, PM3, or NDDO-SRP calculations as required. This makes it particularly convenient for studying organic reactions (or Si chemistry). The interested reader is referred to a published paper describing an earlier version (4.5) of MORATE (Ref. 3) and two prototype application papers (Refs. 4 and 5): 1. D.-h. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y.-P. Liu, B. C. Garrett, R. Steckler, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, Computer Physics Communications 71 (1992) 235. 2. D. G. Truhlar, A. D. Isaacson, and B. C. Garrett, in: Theory of Chemical Reaction Dynamics, Vol. 4, ed. M. Baer (CRC Press, Boca Raton, FL, 1985) pp. 65-137. 3. T. N. Truong, D.-h. Lu, G. C. Lynch, Y.-P. Liu, V. S. Melissas, J. J. P. Stewart, R. Steckler, B. C. Garrett, A. D. Isaacson, A. Gonzalez- Lafont, S. N. Rai, G. C. Hancock, T. Joseph, and D. G. Truhlar, Computer Physics Communications 75 (1993) 143. 4. Y.-P. Liu, G. C. Lynch, T. N. Truong, D.-h. Lu, D. G. Truhlar, and B. C. Garrett, J. Amer. Chem. Soc. 115 (1993) 2408. 5. Y.-P. Liu, D.-h. Lu, A. Gonzalez-Lafont, D. G. Truhlar, and B. C. Garrett, J. Amer. Chem. Soc. 115 (1993) 7806. POLYRATE is written in portable FORTRAN 77 with the INCLUDE and DO WHILE extensions. It is tested on Cray, IBM, Silicon Graphics, and Sun computers. Don Truhlar truhlar@t1.chem.umn.edu From excellon.COM!dennis@excellon.com Wed Feb 8 22:38:03 1995 Received: from gordius.gordian.com for excellon.COM!dennis@excellon.com by www.ccl.net (8.6.9/930601.1506) id WAA18277; Wed, 8 Feb 1995 22:30:03 -0500 Received: from xphoton.UUCP (uucp@localhost) by gordius.gordian.com (8.6.9/8.6.5) with UUCP id TAA11370 for chemistry@ccl.net; Wed, 8 Feb 1995 19:29:33 -0800 Received: from magic.excellon.COM by xphoton.excellon.COM (4.1/SMI-4.1) id AA08038; Wed, 8 Feb 95 19:14:53 PST Received: by magic.excellon.COM (5.0/SMI-SVR4) id AA15799; Wed, 8 Feb 1995 19:16:33 +0800 Date: Wed, 8 Feb 1995 19:16:33 +0800 From: dennis@excellon.com (Dennis Pumphrey) Message-Id: <9502090316.AA15799@magic.excellon.COM> To: chemistry@ccl.net Subject: wire debonding X-Sun-Charset: US-ASCII Content-Length: 1161 Hi: My name is Dennis Pumphrey, and I have been involved in some problems with laser diodes with which we are seeing higher than expected failure rates. The predominant failure mode seems to be debonding of the gold wires connecting the semiconductor devices inside of the diode "can". This laser diode is a commercial device (mf'd by Sharp), used in a commercial machining application seeing G forces in excess of 20 Gs. I'm afraid that my background is software development, so I'm pretty ignorant about the actual mechanics of the device and bonding. However, I'm the one with the computer and the access to the net, so I thought I'd give it a shot... I located your name by browsing recent traffic on the net and thought it would be worthwhile to seek your advice. Could you please let me know of experts or other resources that my company could use or contact? You can respond to me at dennis@excellon.com or to really talk to the one that knows the details, you could call Larry Niles, VP of operations at 1-310-534-6710. DO NOT REPLY TO THIS E-MAIL ADDRESS - IT WON'T WORK. Any direction you can provide would be GRATEFULLY received. - Thanks!