From CCLSurv@redvax1.dgsca.unam.mx Wed Jun 1 01:42:55 1994 Received: from redvax1.dgsca.unam.mx for CCLSurv@redvax1.dgsca.unam.mx by www.ccl.net (8.6.4/930601.1506) id BAA29468; Wed, 1 Jun 1994 01:00:35 -0400 From: Message-Id: <199406010500.BAA29468@www.ccl.net> Received: from standard-input by redvax1.dgsca.unam.mx; Tue, 31 May 94 22:54:29 CST Date: Tue, 31 May 94 22:54:29 CST Sender: CCLSurv@redvax1.dgsca.unam.mx To: chemistry@ccl.net Subject: Survey on CCL - Respond please PLEASE RESPOND TO THE FOLLOWING MESSAGE TO CCLSurv@redvax1.dgsca.unam.mx, NOT TO THE LIST!!! Survey on the impact of the Computational Chemistry List THIS IS THE REAL THING, NOT THE TEST ANY MORE. PLEASE TAKE A SHORT TIME TO READ AND ANSWER! This is a survey on the use and impact of the Computational Chemistry List. Please answer the questions below; a short introduction follows. Please respond to CCLSurv@redvax1.dgsca.unam.mx, or if you have a WWW reader which supports forms, you are encouraged to use the Hypertext form: http://www.ccl.net/cgi-bin/survey which makes answering survey questions much easier/faster. The Computational Chemistry List (CCL) has been for many a valuable resource and a venue for a diversity of discussions. The list has grown steadily in subscriber and recipient numbers, interesting and sometimes heated debates have taken place, and consideration has been given recently to previously unexplored issues like the perspectives for fully electronic publications and similar ones. It may be time to ask ourselves what actual impact the CCL has had, is having, and can further have on our lives, our work, the way we use bandwidth, and the like. To that purpose I have proposed to undertake a survey of the List users with the general goal of finding out facts and opinions about electronic services and their impact on our work. I have asked the List coordinator, Jan Labanowski, if this is a valid use of CCL bandwidth and we have agreed to ask a few more questions, relevant to the List's operation and its possible improvement, in order not to bother you with TWO surveys. In this respect, the added goals are to find if the List is useful as is, what and for whom is most and least useful, what should be scratched, and how some possible improvements might work out. My own interest in the results of this survey is more on the side of understanding its workings and their meaning as underpinning for the future of academic communication. The results of the survey will be carefully analyzed, which may take some time, and I intend to publish the results of the analysis (foreseeably in an ACS monograph) as well as post them and make them available for downloading. Some aspects of the survey may be flawed from the beginning, mainly as we will not (foreseeably) get response from people who have not subscribed or have dropped out, for any of a number of reasons. However, much can be learned from your answers! It is important that everybody respond to make the survey statistically sound and not biased by "aggressive minority opinion". Please let us know better just how the CCL is working, if and how much it has changed the way you work, communicate, and teach, and understand what is to be done next. I beg you to answer the questions below as objectively as possible. I will make my best efforts to keep the responses confidential (I plan to share them with Jan WITHOUT RESPONDENT NAMES AND ADDRESSES; if you wish otherwise and say so in your answer message I will oblige). I will understand that you speak for your persons and not for your organizations unless the contrary is explicitly stated. All answers are nonbinding. Now look: the list is international, legal issues may get real tangled, so let us all assume that I will keep faithfully to my best knowledge of ethical and legal standards and we all try to get information that will benefit everybody, OK? If you are impeded to respond to any of the questions because of considerations of liability etc. do tell me so! Again, please address your answers/comments/questions to me and not to the list - lest you really want everybody to hear you! Alejandro Pisanty - CCLSurv@redvax1.dgsca.unam.mx . . . . . . . . . . . . . . . . . . . . . . . . Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM, and Head of the Graduate Division, Faculty of Chemistry, UNAM Universidad Nacional Autonoma de Mexico (UNAM) Ciudad Universitaria, 04510 Mexico DF MEXICO Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010 . . . . . . . . . . . . . . . . . . . . . . . Survey on the use of the Computational Chemistry List (CCL). Please answer with your best estimates! In the pilot run of the survey a "closed form" for answers was suggested. I have preferred to retain the open form because of the WIDE variety of answers possible from all over the world. The survey cannot be made too short because much valuable contents would be lost. If you find that you do not have time enough to answer all the questions, please concentrate on sections I (user characterization), II and III (impact), VI and VII. Section IX provides detailed suggestions for improvement on the list in order to open a discussion on that subject. I. USER CHARACTERIZATION: This part is intended to characterize the respondent. It is important to know ourselves better as a group, and so we can crossreference other responses against particular groups of subscribers. I.1) How long have you been using CCL (few months, a year, more than a year)? Mark X on this line ................................... I.2) What is the character of your organization (e.g., for- profit/commercial, academia, secondary shool, government, military, other non-profit, self-employed consultant, etc.)? I.3) Country where you receive the CCL messages (particularly if through LISTSERV and similar, which may be different from the subscription address): I.4) Type of position (e.g, undergraduate student, graduate student, postdoctoral associate, assistant professor, full professor, lecturer, reader, research scientist, senior research scientist, management, sales associate, consultant, etc.): I.5) Approximate number of employees in your entire organization and its main line of activity (e.g. 2000/college, 1000/pharmaceutical, 20000/petroleum, etc.): I.6) Your field(s) of activity (please be specific: e.g, crystallographer, molecular biologist, quantum chemist, medicinal chemist, etc.): I.7) Is your work mainly theoretical, computational or experimental? Do you develop software? I.8) What computational chemistry methods do you use frequently (ab initio, molecular graphics, molecular mechanics, kinetics simulation, etc.)? What other computational work do you do frequently?: I.9) What computer(s) do you use to read the messages, and how are you connected to the network (e.g. PC via 2400 modem, Mac via 9600 modem, RS/6000 on Ethernet, etc.). What is the range of network access available to you (e.g., e-mail only, ftp, remote logins, gopher, WWW, Usenet, etc.). I.10) What computer(s) and software do you mostly use for your work? I.11) How did you learn about the list (e.g., from a friend, my thesis advisor, a student I supervise, from archie, by searching gopherspace, etc.) I.12) Could you briefly describe your work (say 5-10 lines): II. CCL IMPACT ON YOUR RESEARCH/LEARNING/CAREER: Please be as specific as you can be in answering these questions. The answers will be used to judge if the list is a useful resource and to assess the way media like CCL are changing our ways. II.1) Please tell how, and how many times, the messages on CCL, answers to your CCL queries, or CCL archives helped you in your research. Anecdotes and specific examples are most welcome! List all instances you can remember (e.g., you acquired particular software based on CCL messages twice, you selected computer hardware based on information from CCL, on three occassions you received needed parameters/data, five times you were directed to read particular paper based on CCL information, you changed your approach/method once based on CCL messages, comments on the CCL contributed to the discussion part in two of your papers/reports, etc.): II.2) How many times did you find about a conference via CCL and attended it as a result? II.3) Have you started a collaboration with a subscriber of the list as a result of exchanges on the CCL? II.4) Did you find a position or a candidate for the position using the positions.offered file in CCL archive? Did you seek a position in particular organization/group based on messages posted to the list? II.5) Add any comments about benefits and impacts of the list in your career: III. IMPACT ON TEACHING: Answer these questions if you are teaching or if you are involved in intracompany training. Please be specific and add as many comments as you wish. III.1) What subject/course do you teach, is it an undergraduate/graduate/professional course? III.2) Has the list had any impact on the contents of your courses? (e.g., you used materials/examples/opinions from messages or CCL archives in your course, you revised/created curriculum/syllabus based on CCL material, you suggested a graduate project based on CCL postings, etc.): III.3) Do you encourage your students to subscribe to the list, or forward material from the list to them? IV. YOUR PARTICIPATION IN THE LIST: Please supply the best estimates. We understand that they are approximate. Stories and examples are most welcome! They are becoming the oral history and lore of this trade. IV.1) How many questions have you posted to the list? How many answers or opinions did you post to the whole list? How many answers did you send directly the participants? IV.2) How many answers/opinions did you receive to your personal mailbox instead of list as a result of your question/opinion? Did you ever receive a response with the restriction "for your eyes only"? IV.3) How many people have reprimanded/flamed you for your posting(s) to the list? For what? Have you reprimanded/flamed somebody? For what? IV.4) What is your estimate of the portion of suitable messages, i.e., messages which adhere to the list rules (e.g.: 3/7, 10%)? IV.5) What portion of messages on the list do you find relevant for your own research/teaching/development/administration? Do you forward on occassion messages from CCL to people who are not subscribed? Did you encourage someone to subscribe? IV.6) How do you choose messages to read? What portion of messages do you delete/skip before reading based on the Subject: field? What portion of messages do you delete/skip after reading the first few lines? IV.7) How do you receive messages (e.g., you are subscribed to the list directly, you are subscribed to a local/internal list/newsgroup which receives messages from CCL, you are not subscribed but view archived messages via gopher/WWW)? IV.8) How frequently do you scan CCL messages and when (e.g., as they arrive, more than once a day, once a day in the evening, once a week during the weekend)? How much time on average do you spend reading messages? IV.9) Have you ever searched the CCL archives, and if not why? Did you access CCL archives and in what way (e.g., e-mail, ftp, gopher/WWW)? V. USE OF OTHER RESOURCES Please share all your experiences and use of resources other than CCL. V.1 What other Internet and network resources do you use and how heavily/frequently (e-mail, library catalogues, gopher, WWW, newsgroups, commercial databases, stock prices, commercial news, listservers/electronic-lists, electronic submissions of manuscripts to journals/books/conferences, etc., etc.). How much time do you spend on using the network resources? V.2 How much time do you spend on reading CCL list and CCL archives compared to other network resources? V.3 How do you rate the CCL for usefulness, benefit/effort ratio, etc. in comparison to other online and offline resources? VI. MEMORABLE MOMENTS. VI.1 What do you remember as the most useful/most pleasant/most unpleasant/most obnoxious event on the CCL (and/or other Internet services)? VII. OTHER ISSUES. VII.1 Please comment on the international impact of the list. VII.2 Please comment on the choice of language of the list, its quality, and its level of difficulty. Do you sometimes NOT write because of language difficulties? VII.3 If you are answering you obviously use the list. Can we learn something valuable from those who donīt? VII.4 Do you think the list, WWW etc. could provide for formal scientific/technical publication? (e.g. with formal review procedures and stable archives) VII.5) How do you see a development of networks/network services in the future (say, 10 years)? VIII. PLEASE ADD WHAT WE MISSED See also section IX: how would you improve CCL? VIII.1 What questions/topics should have been included in this survey but were missed? VIII.2 Share any thoughts concerning the CCL list which were not addressed in the survey. IX. HOW WOULD YOU IMPROVE CCL? Some specific proposals have been made to improve CCL. They are listed below. Speak out on your own thoughts; the proposals below are intended as discussion openers, not as a bias. Provide your ideas assuming that resources are not an issue and everything is possible. Try to provide ideas, and methods of implementation, though you need not be too detailed/technical. Please note that some examples given here are very controversial. IX.1) How would you improve the list if it stayed unmoderated? Examples (do not be suggested by them, unless you agree with them 100%). a) Split it into smaller lists: ccl-ab-initio, ccl-semiempirical, ccl- force-fields, ccl-molecular-graphics, ccl-???. To which smaller lists would you subscribe yourself? b) Allow anonymous postings if someone chooses to do so. c) Restrict the scope of messages even further than in the rules. d) Add specific files to the archives (which?). e) Add additional services (which?). f) Each subscriber would provide a list of keywords/regular- expressions and would receive only messages which contain/satisfy the keywords/regular-expressions. g) Allow only 10 messages a day, and queue the messages which are over the limit. IX.2) How would you improve the list if it was moderated? Please, share your ideas. For example (only an example): a) 24hrs/day monitoring of the list by anonymous moderators residing in different time zones, so the messages are essentially approved/rejected in a real time. b) provide a once a day digest of subjects and a mechanism for retrieval of full messages via e-mail, ftp, gopher, www. c) the moderator(s) beside rejecting/approving messages would classify them into topics (e.g., quantum chemistry, molecular mechanics, molecular graphics, QSAR/QSPR, hardware, drug design, [what topics?] and subscribers could choose which topics they want to receive. Which topics would you subscribe to? d) Provide a rotating body of volunteers in their respective fields, who would respond to the simple/trivial questions, forwarded to them by moderators (e.g., would point to a file already residing in CCL archives, or explain that HONDO is an ab initio program). e) Split the list into "introductory" and "advanced" and moderator(s) will assign messages to the appropriate category. IX.3) Should the list be available as Usenet newsgroup? Why? IX.4) Should the list be monitored/censored? Why and by whom? Would you be willing to act as a moderator of the list, how much time you would contribute and under what conditions (remember, your answer is nonbinding, and anonymous)? ============== SURVEY END=============== THANKS FOR YOUR KIND COLLABORATION! (Again: please respond to CCLSurv@redvax1.dgsca.unam.mx, or WWW, NOT TO THE LIST) !!!!!! . . . . . . . . . . . . . . . . . . . . . . . . . . Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM, and Head of the Graduate Division, Faculty of Chemistry, UNAM Universidad Nacional Autonoma de Mexico (UNAM) Ciudad Universitaria, 04510 Mexico DF MEXICO Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010 . . . . . . . . . . . . . . . . . . . . . . . . From POSO@falli.uku.fi Wed Jun 1 02:42:57 1994 Received: from luotsi.uku.fi for POSO@falli.uku.fi by www.ccl.net (8.6.4/930601.1506) id CAA29930; Wed, 1 Jun 1994 02:36:58 -0400 Received: from falli-gw.uku.fi by luotsi.uku.fi (AIX 3.2/UCB 5.64/4.03) id AA19635; Wed, 1 Jun 1994 09:32:05 +0300 Received: from FARMA_LAARI/MAILQUEUE by falli.uku.fi (Mercury 1.11); Wed, 1 Jun 94 9:01:33 EST5EDT Received: from MAILQUEUE by FARMA_LAARI (Mercury 1.11); Wed, 1 Jun 94 9:01:29 EST5EDT From: "Antti Poso" To: chemistry@ccl.net Date: Wed, 1 Jun 1994 09:01:27 EST5EDT Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: Quoted-printable Subject: Re: CCL:HyperChem Reply-To: poso@messi.uku.fi Priority: normal X-Mailer: Pegasus Mail/Windows v1.11 Message-Id: <159F6161F58@falli.uku.fi> > Date: Tue, 31 May 1994 18:13:56 +0200 (IST) > From: "Schriver,M;Chemistry;" > Subject: CCL:HyperChem > To: chemistry@ccl.net > Cc: mschriver@kean.ucs.mun.ca > > Hi, > > I've been lurking here recently and was hesitant to post but Rafael > Najmanovich posted a request yesterday that struck home. Last year I > wanted a software package that would 1) give publishable semi-empirical > calculations on small molecules 2) be easy to use and 3) generate > high quality graphics output of molecules and orbitals. So far I agree > To make a long story short a couple of chemists more familiar with theor= et- > ical chemistry that I recently talked to were so negative on the program= I am > seriously reconsidering publishing anything I get from the package even = if > it confirms my experimental results. They said that the parameterisation > of the package was so poor that the only reliable results would be on th= e > exact same molecules that HyperChem used to create the parameter files. > Since I am looking at S and P in small hetercycles I was warned very str= ongly > against using HyperChem in AM1 or PM3 calculations. > > They then proceded to tell me that the only reliable results would come > from programs that have names that encompass half the alphabet and most > of the alternate characters on the keyboard. Leaving me with the idea > that these calculations should be left to the professionals WHY, ALLWAYS? Of course there are difficult cases, but still.. >. Oh well. > > Before I throw away my copy of HyperChem could this list please address > this issue? Where are semi-empirical calculations reliable? Is there a > difference between AM1 in HyperChem and AM1 in the original manuscripts? Well, those chemist more familiar with theoretical chemistry are likely to be the the shareholders of some other softwarecompany :-) My experience with HyperChem are good (not excellent), but so far all results from AM1 and PM3 calculations with HyperChem have been equal to the results from MOPAC or AMPAC (well, there are some differences, if you look the last digit :-)). To be honest, there is one article coming out where we used HyperChem. (Sulfur analogues of plychlorinated dibenzo-p-dioxins, ....., Kopponen, Sinkkkonen, Poso, Gynther, K=E4renlampi; Enviromental Toxicology and Chemistry, Vol 13, No, 9, scheduled for publication on 8/24/94.) > If Rafael gets any personal answers could he please post them here? > Thanx in advance > Mel > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > + M.J. Schriver, Assist. Prof., + Ph. (709) 737-8744 + > + Memorial University of NFLD + Fax (709) 737-3702 + > + St. John's, NFLD, Canada, A1B 3X7 + eml mschriver@kean.ucs.mun.ca + Antti Poso poso@messi.uku.fi phone: +358-(9)71-162462 Department of Pharmaceutical Chemistry fax: -162456 University of Kuopio Finland pro fide From yinona@niva.tau.ac.il Wed Jun 1 04:56:41 1994 Received: from niva.tau.ac.il for yinona@niva.tau.ac.il by www.ccl.net (8.6.4/930601.1506) id EAA01555; Wed, 1 Jun 1994 04:56:41 -0400 Date: Wed, 1 Jun 1994 11:56:32 +0300 (IDT) From: yinon ashkenasy Subject: MD of a DNA and a surface? To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, I am trying to make an MD simulation of a single stranded DNA on a surface. Does anyone know of computational models for calculating interaction energies between the planar surface of a solid of a known crystal structure and an adsorbed protein ?? I would deeply appreciate any response with information about: models, refreances, literature, source codes (and other sources) and programs. yinon yinona@niva.tau.ac.il From MKRISM@tifrvax.tifr.res.in Wed Jun 1 08:43:03 1994 Received: from tifrvax.tifr.res.in for MKRISM@tifrvax.tifr.res.in by www.ccl.net (8.6.4/930601.1506) id IAA03054; Wed, 1 Jun 1994 08:05:26 -0400 From: Received: from tifrvax.tifr.res.in by tifrvax.tifr.res.in (PMDF #12198) id <01HD1B8H3R9C002WVL@tifrvax.tifr.res.in>; Wed, 1 Jun 1994 17:34 +0530 Date: Wed, 1 Jun 1994 17:34 +0530 Subject: Spin-orbit coupling elements for an avoided crossing To: chemistry@ccl.net Message-id: <01HD1B8H3R9C002WVL@tifrvax.tifr.res.in> X-VMS-To: IN%"chemistry@ccl.net" Dear Netters, I would like to enquire if anybody has a program to calculate spin-orbit coupling elements for an avoided crossing of two potential energy curves. I would be grateful if any body could help me in this regard. Thanking you in advance. M.Krishnamrurthy, Tata Institute of Fundamental Reseach, Homi Bhabha Road, Bombay-5 e-mail: MKRISM@tifrvax.tifr.res.in  From h0159cap@joker.rz.hu-berlin.de Wed Jun 1 12:43:07 1994 Received: from joker.rz.hu-berlin.de for h0159cap@joker.rz.hu-berlin.de by www.ccl.net (8.6.4/930601.1506) id MAA07387; Wed, 1 Jun 1994 12:37:52 -0400 Received: from localhost by joker.rz.hu-berlin.de (8.6.4/10.1) id SAA08692; Wed, 1 Jun 1994 18:42:19 +0200 From: h0159cap@joker.rz.hu-berlin.de (Frank Eisenmenger) Message-Id: <199406011642.SAA08692@joker.rz.hu-berlin.de> Subject: mercury To: chemistry@ccl.net Date: Wed, 1 Jun 1994 18:42:16 +0200 (MET) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 989 Hi, could anyone help me with references concerning the modelling of interactions of mercury with organic molecules (pref. peptides, proteins). I would certainly compile a summary of responses. Thank you in advance. Frank Eisenmenger +------------------------------------------------------------------------+ | Institute of Biochemistry | | Medical Faculty of the Humboldt University (Charite) | | | | Hessische Str. 3-4 | | 10115 Berlin, Germany | | | | Phone: +49-30-28468-612 or -239 FAX: +49-30-28468-600 | | E-mail: h0159cap@joker.rz.hu-berlin.de | +------------------------------------------------------------------------+ From friedman@tammy.harvard.edu Wed Jun 1 16:43:06 1994 Received: from tammy.harvard.edu for friedman@tammy.harvard.edu by www.ccl.net (8.6.4/930601.1506) id PAA11911; Wed, 1 Jun 1994 15:48:42 -0400 Received: by tammy.harvard.edu (5.64/10.0) id AA02378; Wed, 1 Jun 94 15:49:33 -0400 Date: Wed, 1 Jun 94 15:49:33 -0400 From: friedman@tammy.harvard.edu (Dawn Friedman) Message-Id: <9406011949.AA02378@tammy.harvard.edu> To: chemistry@ccl.net Subject: gauche effect ab initio Cc: friedman@tammy.harvard.edu Use the best basis set you can, with plenty of polarization functions, and diffuse functions (+) would be good too, as you will be looking at systems whose resonance structures would include lots of lone pairs and possibly anions; 3-21G*+ at the minimum, but preferably 6-31G**++. Use the best basis set you can muster for the geometry optimization; energies calculated at that geometry but at a higher basis set probably won't give you much more information than you already have. If you don't reoptimize the geometry at each dihedral angle you try, your results will be deceptive, but everyone knows that by now, right? You'll want to do some post-Hartree-Fock, perhaps CISD; if you really need to try for the absolute geometry changes between conformations, you'll have to try optimizing with post-HF, but HF will give you the trends in geometry changes. If you're using Gaussian, which has it available as a keyword, the Reed-Weinhold Natural Bond Orbitals are custom-made for this sort of thing. They'll tell you which orbitals are interacting and how much (relative to other systems in the set you're looking at.) I'd be interested to hear about your results; this is an old pet problem of mine. --Dawn Friedman friedman@tammy.harvard.edu From andrey@atp.biochem.su.oz.au Wed Jun 1 19:43:07 1994 Received: from metro.ucc.su.OZ.AU for andrey@atp.biochem.su.oz.au by www.ccl.net (8.6.4/930601.1506) id SAA14039; Wed, 1 Jun 1994 18:52:13 -0400 From: Received: from atp.biochem.su.OZ.AU by metro.ucc.su.OZ.AU with SMTP id AA06085 (5.65c/IDA-1.4.4 for ); Thu, 2 Jun 1994 08:52:02 +1000 Received: from nicepc.biochem.su.oz.au by atp.biochem.su.oz.au (5.0/SMI-SVR4) id AA00127; Thu, 2 Jun 94 08:49:16 EST Message-Id: <9406012249.AA00127@atp.biochem.su.oz.au> Date: Thu Jun 02 08:46:53 1994 To: chemistry@ccl.net Subject: Why I am not using HyperChem Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Content-Length: 1161 Dear CCL readers, Due to current interest to HyperChem I decided to add my 0.02c. Last year we had a chance to try HyperChem v 3.0. This programs has good graphics and very good molecular editor/builder. Unfortunately, it is very slow, at least for semiempirical calculations. For example, it takes 35 min. on 486DX2 50MHz with 16 MB of memory to do MNDO 1SCF and gradients for C60 (compare to Sibiq - 10 min.). We send to HyperChem mail list a question 'why it is slow?', and the answer was "HyperChem have not been optimized for speed". The second thing, which surprised us, was that the best geometry optimization method we could choose was conjugated gradients. This method not only 2-10 times more slow then ordinary used in semiempirical calculation qusi-newton methods, but, also, it may has a problem with convergence for a flat potential surface. If someone is looking for program to do demonstration or teaching, HyperChem is, probably, a way to go. I don't think that it is (sorry, was, I am not sure that version 3 is the last version) a right choice to do semiempirical calculations. It is, of course, my personal opinion. Dr. Andrey Bliznyuk. From sling@euclid.chem.washington.edu Wed Jun 1 13:43:31 1994 Received: from euclid.chem.washington.edu for sling@euclid.chem.washington.edu by www.ccl.net (8.6.4/930601.1506) id NAA07959; Wed, 1 Jun 1994 13:01:14 -0400 Received: by euclid.chem.washington.edu (AIX 3.2/UCB 5.64/4.03) id AA25812; Wed, 1 Jun 1994 10:01:43 -0700 Date: Wed, 1 Jun 1994 10:01:43 -0700 From: sling@euclid.chem.washington.edu (Song Ling) Message-Id: <9406011701.AA25812@euclid.chem.washington.edu> To: MKRISM@tifrvax.tifr.res.in, chemistry@ccl.net Subject: Re: CCL:Spin-orbit coupling elements for an avoided crossing Status: R Horia Metiu et al has a paper in JCP for doing curve crossing sometime ago. S. Ling