From haney@netcom.com Tue Jun 21 01:21:46 1994 Received: from netcom.com for haney@netcom.com by www.ccl.net (8.6.9/930601.1506) id BAA17236; Tue, 21 Jun 1994 01:00:02 -0400 Received: by netcom.com (8.6.8.1/SMI-4.1/Netcom) id WAA11801; Mon, 20 Jun 1994 22:00:19 -0700 From: haney@netcom.com (Dr. David N. Haney) Message-Id: <199406210500.WAA11801@netcom4.netcom.com> Subject: AMBER File Conversion To: CHEMISTRY@ccl.net Date: Mon, 20 Jun 1994 22:00:17 -0700 (PDT) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 759 AMBER and File Conversion Experts: I was wondering if anyone has developed a tool to assist in the viewing of AMBER coordinate files. In particular, it seems that someone must have dealt with the potential of converting AMBER's coordinate files mdcrd and mincor for MINMD to a file type that could be read by Sybyl, Quanta or InsightII. As far as I can tell BABEL cannot deal with this problem. Thanks for the help. -- ************** David N. Haney, Ph.D. **************** * Haney Associates Phone - 619-566-1127 * * 12010 Medoc Ln. * * San Diego, CA 92131 Fax - 619-586-1481 * ************** Email - haney@netcom.com *************** From anthony.scott@anu.edu.au Tue Jun 21 02:21:46 1994 Received: from anu.anu.edu.au for anthony.scott@anu.edu.au by www.ccl.net (8.6.9/930601.1506) id BAA17476; Tue, 21 Jun 1994 01:36:40 -0400 Received: from cscgpo.anu.edu.au by anu.anu.edu.au (4.1/SMI-4.1) id AA29263; Tue, 21 Jun 94 15:36:43 EST Received: from huxley.anu.edu.au by cscgpo.anu.edu.au (4.1/SMI-4.1) id AA18116; Tue, 21 Jun 94 15:38:03 EST From: anthony.scott@anu.edu.au (Anthony P Scott) Message-Id: <9406210538.AA18116@cscgpo.anu.edu.au> Subject: ANNOUNCEMENT: 6th Australian Conference on Chemical Reaction Dynamics To: CHEMISTRY@ccl.net Date: Tue, 21 Jun 1994 15:36:36 +1000 (EST) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 2377 ########################################################################### This announcement is being posted on behalf of the organizing committee for the 6th Australian Conference on Chemical Reaction Dynamics. ########################################################################### Announcing the AUSTRALIAN CONFERENCE ON PHYSICAL CHEMISTRY incorporating the SIXTH AUSTRALIAN CONFERENCE ON CHEMICAL REACTION DYNAMICS The Australian National University, Canberra, Australia 12 to 16 February 1995. Sponsored by: The Physical Chemistry Division of the Royal Australian Chemical Institute ****************************************** The agenda for this meeting will cover a wide range of topics in chemical kinetics and reaction dynamics, statistical mechanics and quantum chemistry. The format will be that of previous meetings, along lines similar to a Gordon Conference. In addition to contributed papers and posters, there will be a number of invited talks. Speakers from outside Australia who have already accepted invitations to speak include: P.F. Barbara University of Minnesota T.H. Dunning Batelle Pacific Northwest Laboratories P. Gill Massey University M. Head-Gordon University of California, Berkeley W.H. Miller University of California, Berkeley G.M. Nathanson University of Wisconsin, Madison D. Nesbitt University of Colorado, Boulder S. Nordholm University of Goteborg S. Nose Keio University H. Reisler University of Southern California, LA H.F. Schaefer III University of Georgia P.R. Taylor San Diego Supercomputer Center J. Troe University of Gottingen R.O. Watts University of Washington B. Widom Cornell University J. Wolfrum University of Heidelberg ****************************************** Anyone who has not attended this series of meetings previously, but wishes to receive a registration form and further details of the conference, should contact the Conference Chairman: Dr Michael A. Collins Research School of Chemistry E-mail: acopc@rsc.anu.edu.au The Australian National University Fax: 61 6 249 0750 Canberra ACT 0200 Australia Phone: 61 6 249 3254 ############################################################################# From kb7@unix.york.ac.uk Tue Jun 21 07:21:51 1994 Received: from leeman.york.ac.uk for kb7@unix.york.ac.uk by www.ccl.net (8.6.9/930601.1506) id GAA19660; Tue, 21 Jun 1994 06:40:30 -0400 Received: from sgi11.york.ac.uk by leeman.york.ac.uk with SMTP (PP) id <16726-0@leeman.york.ac.uk>; Tue, 21 Jun 1994 11:36:41 +0100 Received: by sgi11.york.ac.uk (931110.SGI/920502.SGI) for @leeman.york.ac.uk:CHEMISTRY@ccl.net id AA01869; Tue, 21 Jun 94 12:40:29 +0100 Date: Tue, 21 Jun 1994 12:40:28 +0000 From: K Bryson Sender: K Bryson Reply-To: K Bryson Subject: Answer: AMBER to QUANTA File Conversion To: CHEMISTRY@ccl.net In-Reply-To: <199406210500.WAA11801@netcom4.netcom.com> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Hi David, A little program called 'groch' in the 'util' directory of Quanta can be used to convert mdcrd files from amber to DCD animation files for Quanta. You also need to 'Import' a pdb file from amber to Quanta to get the topology of the structure into quanta. ( Originally groch was for GROMOS mdcrd file to Quanta DCD conversion, but Amber hasn't changed the format of this output file from the original GROMOS standard. ) Kev. ============================================================================= K.Bryson email: kb7@tower.york.ac.uk Biophysics Group Tel : +44 904 430000 Extn. 2236 Physics Department Fax : +44 904 432214 University of York Heslington "Molecular modelling of DNA and its YORK, UK interaction with small molecules." YO1 5DD ============================================================================= From hongma@mcnc.org Tue Jun 21 13:22:16 1994 Received: from robin.mcnc.org.mcnc.org for hongma@mcnc.org by www.ccl.net (8.6.9/930601.1506) id MAA23812; Tue, 21 Jun 1994 12:55:08 -0400 Received: by robin.mcnc.org.mcnc.org (8.6.9/MCNC/8-10-92) id MAA00394; Tue, 21 Jun 1994 12:55:12 -0400 for Date: Tue, 21 Jun 1994 12:55:12 -0400 From: Hong Ma Message-Id: <199406211655.MAA00394@robin.mcnc.org.mcnc.org> To: chemistry@ccl.net Cc: hongma@mcnc.org Subject: AVS Scientific Visualization Course Scientific Visualization Training for Professionals in Research and Industry ********************************************************************** Visualizing Your Data with AVS.....................October 17-18, 1994 Writing AVS Modules................................October 19-20, 1994 Visualizing Chemistry Using AVS.......................October 21, 1994 ********************************************************************** Visualizing Your Data with AVS October 17-18, 1994 The course is an introduction to visualization and the Application Visualization System (AVS). As such, no prior experience with either will be expected. However, basic experience with UNIX(TM) and X Windows(TM) will be necessary. The course goal is to teach researchers how to visualize their own data using AVS. Attendees are welcome to bring their own data sets to the course so that they can leave with an AVS visualization of their own work. Bringing your own data is recommended, but not required, as there will be example datasets to work with. Guidelines for bringing your data will be provided to registered attendees. The course will include laboratory exercises on the material presented during the lectures, along with an optional extended laboratory each day from 5-7p.m., during which you can work on your own visualization. ************************************************************************ Writing AVS Modules October 19-20, 1994 This course is an intermediate/advanced level course that provides all the knowledge necessary to create your own customized AVS modules. Students should have taken the "Visualizing Your Data with AVS" course (see above) or have the equivalent experience. Students should also have a working knowledge of either C or FORTRAN, although C is preferred. Basic experience with UNIX(TM) and X Windows(TM) is necessary. The course includes laboratory exercises on the material presented during the lectures, along with an optional extended laboratory each day from 5-7p.m., during which you can work on your own visualization. ************************************************************************ Visualizing Chemistry Using AVS October 21, 1994 This course focuses on the application of AVS to computational chemistry research. The course goal is to teach researchers how to generate input deck for, display and analyze data from computational chemistry programs such as Gaussian, MOPAC and DMol, using available AVS modules such as Chemistry Viewer, and NCSC Chemistry Modules. Students should have taken the "Visualizing Your Data with AVS" course (see above) or have the equivalent experience. The course includes laboratory exercises on the material presented during the lectures, along with an optional extended laboratory each day from 5-7p.m., during which you can work on your own visualization. ************************************************************************** REGISTRATION For further registration information or registration confirmation, contact the Training Registrar through e-mail to registrar@mcnc.org or by calling 919-248-1133. Please fill out a separate form for each attendee. Registration is first-come-first-served based upon receipt of payment and this completed form. Attendance will be limited to 15 due to the number of machines available in the training lab (one per student). Cancellations must be made at least two weeks prior to course starting date to receive a refund. Lunch and refreshments will be provided. *************************************************************************** REGISTRATION FORM ATTENDEE INFORMATION NAME: ORGANIZATION: STREET: CITY: STATE: ZIP: TELEPHONE: FAX: EMAIL: DIETARY REQUIREMENTS: I would like to attend the followin courses (please circle or underscore applicable prices based on company type listed below): A B C D Visualizing Your Data w/AVS October 17-18, 1994 $500 $600 $600 $700 Writing AVS Modules October 19-20, 1994 $500 $600 $600 $700 Visualizing Chemistry Using AVS October 21, 1994 $250 $300 $300 $350 Type of company: A= MCNC Partner* and Government or Nonprofit Organization B= MCNC Partner* and For-Profit Company C= Nonpartner and Government or Nonprofit Organization D= Nonpartner and For-Profit Company * Attendees employed and enrolled by a company having a partnership affiliation agreement with MCNC. This includes sponsors of the IAC, Supercomputing Collaborative Research Partnerships, and MCNC affiliated companies. PAYMENT METHOD: _____ Check or Money Order (make payable to MCNC) _____ Purchase Order (Please attach) MAIL COMPLETED FORM TO: MCNC - AVS Course Registration Attn: Training Registrar P.O. Box 12889 3021 Cornwallis Road Research Triangle Park, NC 27709-2889 OR FAX THE COMPLETED FORM TO THE Training Registrar at 919-248-1101 ************************************************************************ HOTEL INFORMATION Students are responsible for making their own hotel reservations. Recommended area hotels are listed below. For additional information or assistance, contact the course registrar at 919-248-1133 . All of the following hotels provide complimentary shuttle service to and from the RDU airport and to and from MCNC. In addition each hotel has dining facilities. A.Best Western/Crown Park 919-941-6066 4620 Miami Blvd. Exit 281 off I-40 Corporate Rate: $81.00-89.00/night Government Rate: $70.00 Facilities: Outdoor pool, sauna, whirlpool, health club B.Guest Quarters 919-361-4660 2515 Meridian Parkway- off Hwy 55 Corporate Rate: $92.00/night Facilities: Indoor/Outdoor pool, whirlpool, sauna, health club, lake with paddleboats C.Holiday Inn 919-941-6000 4810 New Page Road Exit 280 off I-40 Corporate Rate: $72.00-$89.00/night Facilities: Outdoor pool, indoor jacuzzi, sauna, health club D.Residence Inn 919-361-1266 NC 54 & 55 at I-40 (Off of NC55) Corporate Rate: $65.00/night Facilities: Outdoor pool, tennis E.Sheraton Imperial Hotel 919-941-5050 Page Road Exit 280 off I-40 Corporate Rate: $88.00/night Facilities: Arrangement with Imperial Athletic Club next to hotel. Hotel Guests $8/per day **************************************************************** MCNC's North Carolina Supercomputing Center is located at 3021 Cornwallis Road, Research Triangle Park, NC. DIRECTIONS: >From the RDU airport and all points east or west: Take I-40 to the Durham Freeway (exit #279B, also marked NC 147 North and Downtown Durham). Go North on the Durham Freeway and exit at Cornwallis Road. Go through the first traffic light (Past the entrances to Burroughs Wellcome Co.) to the next driveway on the right, which is for MCNC, 3021 Cornwallis Road. *************************************************************** From MARYJO@neu.edu Tue Jun 21 14:21:54 1994 Received: from nuhub.dac.neu.edu for MARYJO@neu.edu by www.ccl.net (8.6.9/930601.1506) id NAA24648; Tue, 21 Jun 1994 13:47:55 -0400 From: Received: from neu.edu by neu.edu (PMDF V4.2-13 #4985) id <01HDT11FYXDS92A1VN@neu.edu>; Tue, 21 Jun 1994 13:48:40 EST Date: Tue, 21 Jun 1994 13:48:40 -0500 (EST) Subject: excited states of C16H11SN To: chemistry@ccl.net Message-id: <01HDT11G09LU92A1VN@neu.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hello. We need information on the singlet and triplet excited states of C16H11SN, a highly conjugated system. We are interested in energies and dipole moments of the excited states. We would appreciate any advice on methods and approach. I have experience with HF, HFS, and a variety of less sophisticated methods, but all on ground states. I do not have experience with excited states, and would appreciate advice. Thanks very much, Mary Jo Ondrechen From nauss@ucmod2.che.uc.EDU Tue Jun 21 14:23:52 1994 Received: from ROLL.SAN.UC.EDU for nauss@ucmod2.che.uc.EDU by www.ccl.net (8.6.9/930601.1506) id OAA24887; Tue, 21 Jun 1994 14:07:26 -0400 Received: from ucmod2.che.uc.edu by UCBEH.SAN.UC.EDU (PMDF V4.3-8 #4918) id <01HDT1QTTP34QO6UBX@UCBEH.SAN.UC.EDU>; Tue, 21 Jun 1994 14:05:38 -0500 (EST) Received: by ucmod2.che.uc.edu (920330.SGI/920502.SGI.AUTO) for @uc.edu:CHEMISTRY@ccl.net id AA27250; Tue, 21 Jun 94 14:08:28 -0400 Date: Tue, 21 Jun 1994 14:08:28 -0400 From: nauss@ucmod2.che.uc.EDU (Jeffrey L. Nauss) Subject: Conversion from CHARMM to Insight and vice versa To: CHEMISTRY@ccl.net Message-id: <9406211808.AA27250@ucmod2.che.uc.edu> Content-transfer-encoding: 7BIT Help! After I left my previous place of employment, I wrote a paper wrapping up a study performed there. A reviewer of the paper wants to see some more calculations performed. (I can't argue with the request. The additional calculations are very logical.) However, to do these calculations, I need to convert CHARMM CRD files into Biosym InsightII CAR files and vice versa. I tried to go from CRD to PDB to CAR but the molecule does not display in InsightII. Apparently, there is a mix up in residue names and the ends of the chains. Does anyone have a conversion program or script? I do not believe the program Babel has the formats I need. And my search of the CCL archives did not turn up anything useful. Please e-mail information to me directly to me. I'll be happy to forward any request for a summary. Jeff Nauss **************************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: nauss@ucmod2.che.uc.edu * * CCCCCCC * **************************************************************************** From d3e102@ames.pnl.gov Tue Jun 21 18:22:28 1994 Received: from pnlg.pnl.gov for d3e102@ames.pnl.gov by www.ccl.net (8.6.9/930601.1506) id RAA29348; Tue, 21 Jun 1994 17:32:14 -0400 From: Received: from ames.pnl.gov (130.20.182.71) by pnlg.pnl.gov; Tue, 21 Jun 94 14:28 PDT Received: by ames.pnl.gov (931110.SGI/890607.SGI) id AA01854; Tue, 21 Jun 94 14:28:45 -0700 Date: Tue, 21 Jun 94 14:28:45 -0700 Subject: Mosaic Basis Set Utility To: chemistry@ccl.net Message-id: <9406212128.AA01854@ames.pnl.gov> X-Envelope-to: chemistry@ccl.net Electronic Structure Practioners: This note is to announce the availability of a Gaussian basis set utility on the EMSL/MSRC Mosaic Home Page (http://www.emsl.pnl.gov:2080/). The Mosaic utility allows the user to extract one or more of the over 70 basis sets in the library in a format appropriate for a variety of quantum chemistry applications. Certain minor transformations of the basis sets are possible, which will make generally contracted basis sets perform better in codes which don't explicitly support them. New basis sets are being continually added. Users are requested to inform us of any problems, bugs or mistakes they discover. As part of the software development project which supports the new Environmental and Molecular Sciences Laboratory (EMSL) here in Richland, we have developed a Gaussian basis set library and various tools for extracting the data. Most of the tools have been prototyped under the Mac OS or on Unix systems under Motif, but are not ready for public distribution. While the functionality of the Mosaic interface is much less than these prototypes, it is available now. In the future the Extensible Computational Chemistry and the High Performance Computing Groups in the MSRC hope to provide a collection of software which addresses many of the needs of computational chemists. Finally, many people within the MSRC have provided assistance in this project. These include Thom Dunning, Kirk Peterson, Dave Woon, Rick Kendall and others who have contributed basis set files. David Feller Karen Schuchardt David Feller Molecular Science Research Center Battelle Pacific Northwest Labs Mail Stop K1-96 Battelle Blvd Richland, WA 99352 From billg@SCGROUP.BARRNET.NET Tue Jun 21 18:25:18 1994 Received: from mail.barrnet.net for billg@SCGROUP.BARRNET.NET by www.ccl.net (8.6.9/930601.1506) id RAA29611; Tue, 21 Jun 1994 17:51:43 -0400 Received: from fujitsu1.fai.com by mail.barrnet.net (5.67/1.37) id AA29485; Tue, 21 Jun 94 14:51:45 -0700 Received: from scg.scg.fai.com by fujitsu1.fujitsu.com (4.1/SMI-4.1) id AA19570; Tue, 21 Jun 94 14:51:19 PDT Received: by scg.scg.fai.com (4.1/SMI-4.1) id AA04670; Tue, 21 Jun 94 14:51:46 PDT Date: Tue, 21 Jun 94 14:51:46 PDT From: billg@scg.fujitsu.com (Marketing) Message-Id: <9406212151.AA04670@scg.scg.fai.com> To: maryjo@neu.edu Subject: excited states Cc: chemistry@ccl.net Mary Jo Ondrechen wrote: |Hello. We need information on the singlet and triplet |excited states of C16H11SN, a highly conjugated system. |We are interested in energies and dipole moments of the |excited states. We would appreciate any advice on |methods and approach. I have experience with HF, HFS, and a |variety of less sophisticated methods, but all on ground |states. I do not have experience with excited states, and |would appreciate advice. Although ground electronic states are usually well described by a single electronic configuration, excited states usually are not. This is another way of saying that many-body effects (electron correlation) must be included in describing excited state properties. This is why HOMO-LUMO energy gaps are a poor estimate of actual UV-Visible spectroscopic energies. Configuration interaction (CI) is the most common way of transcending the Hartree-Fock approximation. The systems that you describe are probably too large for an ab intio treatment. However, there are semiempirical treatments that have been specifically parameterized against UV-Visible transition energies and perhaps dipole moments. The most widely used method is based upon the INDO Hamiltonian and is called INDO/S (more recently appearing as ZINDO/S) and was developed by Michael Zerner's group. This method is found in many software packages including HyperChem and ARGUS. The number of excited states that are to be included in the CI matrix can be chosen based upon energy or orbital space criteria. One popular method for excited states is CIS, where only configuration state functions (symmetrized combination of determinants) that represent single excitations >from the reference excited state are included in the CI matrix. Alternatively, you may increase the active orbital space until you achieve convergence. Be advised that these calculations will not treat transitions that carry oscillator strength through vibronic coupling. On a practical note ... geometry optimizations are both too hard and probably unnecessary (for rigid systems). Two experts in this area are John McKelvey (Kodak) and Mark Thompson (Pacific Northwest labs). Hope this helps, Bill ********************************************************************* * William A. Glauser, Ph.D. | Internet: billg@scg.fai.com * * Computational Chemist | Voice: (610) 436-8125 * * SuperComputer Group | FAX: (610) 430-1526 * * Fujitsu America, Inc. | * ********************************************************************* From cmb@hawk.dcrt.nih.gov Tue Jun 21 21:21:59 1994 Received: from hawk.dcrt.nih.gov for cmb@hawk.dcrt.nih.gov by www.ccl.net (8.6.9/930601.1506) id VAA02008; Tue, 21 Jun 1994 21:07:33 -0400 Received: by hawk.dcrt.nih.gov (920330.SGI/mg-1.34) id AA04090; Tue, 21 Jun 94 21:07:38 -0400 Date: Tue, 21 Jun 94 21:07:38 -0400 From: cmb@hawk.dcrt.nih.gov (CMB Community Access Line) Message-Id: <9406220107.AA04090@hawk.dcrt.nih.gov> To: chemistry@ccl.net Subject: Molecular Modeling WWW site at NIH We are pleased to announce the availability of a molecular modeling oriented information resource (http://www.nih.gov/molecular_modeling/mmhome.html) at the National Institutes of Health (NIH) WWW server (http://www.nih.gov). Novel information and services provided via this resource include: "Molecules R US" - an interactive interface to facilitate access (browsing, searching and viewing) of the molecular structure data contained within the Brookhaven Protein Data Bank (PDB). Features include the ability to retrieve the data as text, static images of user-specified views, and "real-time" interactive images using a client-side program. "PDB At A Glance" - a hypertext catalogue of the PDB suitable for browsing purposes. Structures can be displayed via the "Molecules R US" interface. "The NIH Guide to Molecular Modeling" - an illustrated hypertext-based primer on molecular modeling methods, software, and applications in the biological sciences. This work currently covers the areas of molecular graphics, molecular structure building, crystallographic databases, and molecular energetics (including molecular mechanics, dynamics, and quantum chemistry). Development in these and other areas is ongoing. We are working on adding more hypertext links to other WWW servers concerned with molecular modeling software, methods, and biological applications, including those of educational interest as they become available. We are also providing lists of molecular modeling software/suppliers, as well as a survey of the molecular modeling literature. Robert Pearlstein Peter FitzGerald From kjalkan@ncsa.uiuc.edu Tue Jun 21 21:23:20 1994 Received: from newton.ncsa.uiuc.edu for kjalkan@ncsa.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id VAA02026; Tue, 21 Jun 1994 21:08:46 -0400 From: Received: from deutschd.ncsa.uiuc.edu by newton.ncsa.uiuc.edu with SMTP id AA14621 (5.65a/IDA-1.4.2 for chemistry@ccl.net); Tue, 21 Jun 94 20:08:44 -0500 Message-Id: <9406220108.AA14621@newton.ncsa.uiuc.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 21 Jun 1994 20:08:28 +0600 To: chemistry@ccl.net Subject: Young Scientists' Network Digest Cc: kjalkan@ncsa.uiuc.edu, ysn-adm@ren.salk.edu Thought that this was important enough to cross post to Chemistry List at OSU. Part of YSN DIGEST of 21 June 1994 A news digest for discussion of issues involving the employment of scientists, especially those just beginning their careers ~~~~~ To send a message to entire distribution: ysn@ren.salk.edu Miscellaneous administration questions: ysn-adm@ren.salk.edu for information: mail -s "help" ysn-request@ren.salk.edu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ for back issues of YSN: anonymous ftp to snorri.cpac.washington.edu, cd /ysn Hopefully will get through filtering process and inform the Chemistry List of YSN. >To: ysn@ren.salk.edu >Subject: #13 #13 repost of report on immigration >Date: Mon, 20 Jun 94 12:37:33 EDT >From: Bob Zacher > >Dear YSN'ers > >Full Unemployment Policy for American Ph.D Scientists > >By Robert Zacher > > Over the past several years, it has become clear that the >employment market for new American science and engineering >Ph.D's is very bleak [1]. This is often attributed to the downturn in >the economy, the end of the cold war or domestic overproduction of >Ph.D's. In fact, the effect of these factors is insignificant when >compared to the changes brought about by the Immigration Reform >Act of 1990. Before looking at the immigration numbers, we must >first get an idea of the size of the job market. More precisely, the >figure in which we are interested is the number of permanent jobs for >Ph.D. physical scientists and engineers in the US. According to one >study by the Federal Office of Technology Assessment [2(a)], the >aggregate demand for Ph.D's in the scientific and engineering labor >market is around 12,000 per year. It should be noted that this figure >was probably determined around 1988, before the aforementioned >downturn in support for basic research. This figure can also be >obtained through a simple calculation. At the doctoral level, in 1988, >there were 351,000 Ph.D scientists and 68,000 engineers[2(b)] >employed in the U.S. Together these two groups total 419,000. If we >assume that the average Ph.D gets his/her degree at 30 and retires at >65, the average number of years worked is 35. Dividing the number >of Ph.D's by 35 years also yields 12,000 permanent job openings per >year. > As I will now show, the number of permanent immigration visas >granted in 1993 to foreign Ph.D's dwarfs the number of permanent >jobs. From my own observations, the job market for Ph.D's collapsed >around late 1990. This is also the year of the Immigration Reform >Act of 1990 (S. 358) which boosted the annual quota for >employment-based visas from 54,000 to 140,000 visas. One of the >chief reasons for boosting the quota was the belief that the US would >face a shortage of over half a million scientists and engineers by the >year 2000. This belief was based on a severely defective study of US >technical manpower requirements by Peter House of the NSF. The >actual section of immigration legislation which affects Ph.D >employment is known as the "Immigration and Nationality Act >Preference Allocation for Employment Based Immigrants" [4]. The >quota of 140,000 visas is split up into 4 categories. The technical >name for these categories is preferences. The descriptions of the >categories and the quotas are taken from Ref. [4] > The "first preference"(also known as priority 1) has a quota of >40,000 visas per year. This category is subdivided into three groups; >A) Aliens with extraordinary ability in the sciences, arts, education, >business or athletics. >B) Outstanding Professors and researchers. >C) Executives and managers being transferred within a multinational >company. >The wording of the legislation for categories A and B of the first >preference makes it clear that one of the target groups is Ph.D >scientists and researchers. In 1993, the preliminary number of visas >granted for this category was 21,623 visas [3]. Of these, 1,259 were >in category A and 1,676 were in category B. > The "second preference" (priority 2) has a quota of 40,000 visas >per year. This category is composed solely of "Aliens who are >members of the professions holding advanced degrees or aliens of >exceptional ability".(Advanced degree means Ph.D or M.S. -R.Z.)It >continues;"Visas shall be made available...to qualified immigrants >who are members of the professions holding advanced degrees or >their equivalent or who because of their exceptional ability in the >sciences, arts or business, will substantially benefit the national >economy." Another requirement is "and whose services in the >sciences, arts, professions, or business are sought by an employer in >the United States." One of the main groups targeted in this preference >is also Ph.D's in science and engineering. In 1993, the preliminary >number of visas granted for this category was 29,398 [3]. Advanced >degree holders in this preference received 13,801 visas. > The "Third Priority", the final category which concerns us, is listed >as "Skilled workers, professionals and other workers". The quota here >is also 40,000. This priority is further broken down into 3 >subcategories. >i) "Skilled workers...requiring at least 2 years training or experience" >ii) "Professionals-Qualified immigrants who hold baccalaureate >degrees and who are members of the professions". This is another >category in which Ph.D scientists and engineers can immigrate. >Unlike the previous two priorities, this priority is subject to the >requirement of a "labor certification". This means that the immigrant >must have a job promised to him before obtaining a visa. >These first two categories (i and ii) are identified by DOL[5] as >"Schedule A" >iii) Other workers"- unskilled laborers. Identified by DOL as >"Schedule B" Not to exceed 10,000 per year. Thus, 30,000 to >40,000s visa set aside for the Third Priority are for the Schedule A >workers. Ref 5. Schedule A workers are then split into Group I and >Group II [5]. Group I is composed of nurses and physical therapists. >Group II is: > "Aliens (except for aliens in the performing arts) of exceptional >ability in the sciences or arts including college and university >teachers of exceptional ability who have been practicing their science >or art during the year prior to application and who intend to practice >the same science or art in the United States. For purposes of this >group, the term 'science or art' means any field of knowledge and/or >skill with respect to which colleges and universities commonly offer >specialized courses leading to a degree in the knowledge and/or skill. >An alien, however, need not have studied at a college or university in >order to qualify for the Group II occupation"[5]. Presumably, the >definition of 'art' here, i.e. not an artist in the normal sense, is also >applied to the first and second preferences. Although the legislation >states that a Ph.D is not required for admission in this category, I >have met few college or university teachers of exceptional ability >who did not possess one. > In 1993, the preliminary number of visas granted for the Third >Priority was 93,398! "of which 41,873 were used by beneficiaries of >the Chinese Student Protection Act" [3]. This Act was a response to >the riots in Tiananmen Square. In my opinion, it was a fully justified >response for humanitarian reasons. Judging from my experience, all >of the students from China were graduate students in science or >engineering. I think it is reasonable to assume that practically all of >the Chinese students now possess a Ph.D. For Group II, excluding >the Chinese students, 9,560 visas were granted. The visas granted in >the Third Priority, excluding those granted under the Chinese >Students Protection Act, are subject to the requirement of a Labor >Certification'. > The following is a quote from Robert Schaerfl [7], Director of the >U.S. Employment Service, describing the process of labor >certification; > "The Immigration and Nationality Act, and Immigration and >Nationalization Service (INS) regulations require that aliens seeking >to enter the U.S. either permanently or temporarily for the purpose of >employment be excluded from admission unless the Department of >Labor (DOL) certifies to INS, and the Department of State that >qualified U.S. workers are not available, and that the alien's >employment will not adversely affect the wages and working >conditions of U.S. Workers similarly employed. > The process is known as labor certification. In order to obtain the >labor certification, aliens, must have a U.S. employer who is willing >to make an offer of employment an apply for a labor certification on >behalf of the alien, including aliens with advanced degrees, is >required to conduct a good faith test of the labor market for >qualified U.S. workers, and must document all efforts made to recruit >such workers." > Last year, there were 30,067 applications for labor certifications. >Of these, 24,411 were granted. This yields an approval rate of 81% >[6]. Thus, an employer can reasonably expect that an application for >a labor certification will result in an visa. > Many of the visas cited above will not go to individuals in science >or engineering. Unfortunately, no breakdown of the preferences by >occupation are currently available for 1993. However, numbers for >1992 are [Ref 8] and we can use these to estimate the figure for >1993. >Occupation 1'st pref. 2'nd pref. 3'rd pref >Engineers, surveyors 32 7,280 1,590 >and mapping scientists > >Mathematical and com- 29 1,601 607 >puter scientists > >Natural scientists 75 1,339 204 > >This yields a total of 12,757. In addition to these, there were an >additional 9,064 immigrants in these three occupational groups who >immigrated in other categories. However, these represent less of a >problem since presumeably they are not as highly qualified and >therefore may not be competing with Ph.D's for jobs. In 1992, a total >of 51,787[3] immigrants entered with employment-based visas. In >1993, the preliminary number is 161,220[3]. If we subtract the the >41,873 Chinese students, since this was a one time occurrence, we >had 109,433 visas through normal channels. This is over twice the >figure for 1992. Thus, it is probable that in 1993, the normal >employment-based visas granted to advanced degree holders in >science and engineering represent around 200% of our employment >needs. > If we sum the visas granted to Advanced degree holders in 1993 >for Preference 1 (1,259+1,676), Preference 2 (13,801), and >Preference 3 (9,560) yields 26,296. This is around 250% of our >employment requirements. Adding in the 41,873 Chinese students >yields 68,169 visas. I would estimate the error bar on this number to >be around +_15,000. By comparison, domestically, we produce about >14,450 S&E Ph.D.s of American nationality (1988) [2(b)]. > The conclusion of all of this is that last year we imported around >6.5 Ph.D's for every permanent job! One doesn't have to be a rocket >scientist to realize that flooding the market with 6.5 workers for >every job in an already saturated market must "adversely affect the >wages and working conditions of U.S. workers similarly employed". >If we add in the roughly 1.5 U.S. Ph.D recipients per job, it can be >seen that last year, 8 Ph.D's entered the U.S. market for each job. >That is an 88% unemployment rate. The Immigration Reform Act of >1990 is essentially a FULL UNEMPLOYMENT POLICY for >American science and engineering Ph.D's. In fact, the great majority >of imported Ph.D's will also be forced to find a new career. The >requirement of the immigration statutes that the immigrants "intend to >practice the same science or art in the United States" is impossible to >fulfill since we imported many advanced degree holders for each job. >This misguided policy has now been in effect for 3 years. Thus, in >addition to the roughly 80,000 Ph.D's entering the job market this >year, there is also a backlog of "marginalized" Ph.D's not yet >sufficiently frustrated to have given up on the search for a job in >their field. > It is clear that the disastrous employment situation for Ph.D's in >the last few years has virtually nothing to do with the end of the cold >war, the downturn in the economy or reduced support for R&D by >industry. These are a mere drop in the bucket compared to the effect >of the change in the immigration law. Those elder statesmen of >science who worry that we will not have enough qualified scientists >to pass the torch of knowledge to future generations, or the >politicians who worry about not having enough scientific manpower >for our industrial economy, are like someone in the middle of a flood >worrying if there's going to be enough rain. The conclusion of this >report is that the majority of our brightest and hardest working >students, after investing 10 years of post university work as poorly >paid graduate students and then post-docs, will not find work in an >area related to their degree. Many do not find any work at all for an >extended period, since they are "overqualified" for jobs requiring >lower skill levels. In the long run, when it becomes known that a >degree in science or engineering leads not to a career, but to the >unemployment line, U.S citizens will stop studying science or >engineering at the advanced degree level. > > >References > >[1] "Black Hole Opens up in Scientist Job Rolls", Wall Street >Journal, 4/14/93, pg.B-1. For information about physics only, see >"The Physics Job Market: Bleak for Young Physicists", Kate Kirby >and Roman Czujko, Physics Today, Dec 1993, pg. 22. > >[2] U.S. Congress, Office of Technology Assessment, "Federally >Funded Research: Decisions for a Decade", OTA-SET-490 >(Washington, DC: U.S. Government Printing Office, May 1991), a) p >251, b) p. 209, c) p. 213. > >[3] United States Department of State Bureau of Consular Affairs, >Visa Bulletin, No 29, Vol. VIII > >[4] Immigration and Nationality Act, Section 203(b) > >[5] Code of Federal Regulations, Vol. 20, 1993, Employment and >Training Administration, Labor, Section 656.11. > >[6} Department of Labor, Monthly Immigration Activities Report, >Permanent Applications, Fiscal Year 1993. > >[7] Personal Communication. > >[8] 1992 Statistical Yearbook of the Immigration and Naturalization >Service, US Department of Justice, pg. 67. > > > >======== >Bob Zacher 146 Oakland Ave, Apt. 1 >zacher@cfa.harvard.edu Arlington, MA 12174 >Phone: 617 495 7042 > >----------------------------- > >End of Digest >************* >End of Digest >************* > > From PHTH1@cc.newcastle.edu.au Tue Jun 21 22:21:59 1994 Received: from BROLGA.NEWCASTLE.EDU.AU for PHTH1@cc.newcastle.edu.au by www.ccl.net (8.6.9/930601.1506) id WAA02486; Tue, 21 Jun 1994 22:11:38 -0400 Received: from cc.newcastle.edu.au by cc.newcastle.edu.au (PMDF V4.2-15 #6545) id <01HDUBRR2K8W91YAAT@cc.newcastle.edu.au>; Wed, 22 Jun 1994 12:11:37 +1000 Date: Wed, 22 Jun 1994 12:06:14 +1000 From: Tony Dyson Subject: CCL: Need NAG implentation of fhi93cp DFT code To: CHEMISTRY@ccl.net Message-id: <01HDUC2STM9G91YAAT@cc.newcastle.edu.au> MIME-version: 1.0 Content-transfer-encoding: 7BIT I have obtained Scheffler & Stumpf's DFT program fhi93cp, and would like to become as familiar with it as possible before attending their workshop in October. At present it is coded to use the IBM ESSL mathematical libraries, which we do not have on our system. We do, however, have the NAG libraries, and so I would like to convert the code to utilize NAG subroutines instead of ESSL calls. Before I start on this, I thought I would inquire whether anybody else has already done it. Any help or contacts would be greatly appreciated. Tony Dyson --------------------------------------------------------------------- Anthony J. Dyson _________ Surface Theory Group, Dept. of Physics _|__o__|_ University of Newcastle _|_(/)_|_ Australia d-b "I'd rather be flying!" Anonymous ---------------------------------------------------------------------