From WATOC96@vms.huji.AC.IL Mon Apr 1 06:20:14 1996 Received: from VMS.HUJI.AC.IL for WATOC96@vms.huji.AC.IL by www.ccl.net (8.7.1/950822.1) id FAA13392; Mon, 1 Apr 1996 05:54:18 -0500 (EST) Received: by HUJIVMS (HUyMail-V7b); Mon, 01 Apr 96 13:54:27 +0200 Received: by HUJIVMS (HUyMail-V7b); Mon, 01 Apr 96 13:36:47 +0200 Date: Mon, 1 Apr 96 13:31 +0200 Message-id: <01040096133123@HUJIVMS> From: To: amber@cgl.ucsf.edu, anneal@chaco.com, c2-l@msi.com, CAChe@pacificu.edu, charmm-bbs@emperor.harvard.edu, chem-comp@mailbase.ac.uk, watoc@ic.ac.uk, chemistry@www.ccl.net, chem-mod@mailbase.ac.uk, dibug@comp.bioz.unibas.ch, hyperchem@hyper.com, isisforum-l@mdli.com, pmd@cumbnd.bioc.columbia.edu, quanta-l@msi.com, sybyl@extreme.chem.rpi.edu, anchodd@cc.utas.edu.au, mmodlist@chem.iupui.edu MIME-version: 1.0 Content-type: Text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: WATOC96 IMPORTANT: EXTENSION OF DEAD LINE FOR WATOC '96 ! The following is a short version of the "call for papers" brochure for WATOC '96. Those who wish to receive the brochure should write to watoc96@vms.huji.ac.il ASAP. However, the time is quite short and we suggest that you employ the home-page for the congress, as detailed below. The registration forms may be filled on the WATOC server- URL is - http:/www.ch.ic.ac.uk/watoc/watoc_israel.html You may also print the appropriate forms from this text, fill them and mail to the Secretariat. FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 JERUSALEM, ISRAEL, JULY 7 - 12, 1996 DEADLINE FOR THE SUBMISSION OF ABSTRACTS: MAY 15, 1996 ------------------------------------------------- PRELIMINARY TIMETABLE SUNDAY, JULY 7, 1996 Afternoon: Registration and distribution of Congress material General WATOC Meeting Evening: Informal Welcome Reception MONDAY, JULY 8, 1996 Morning: Opening Ceremony and Award of WATOC Prizes All day: Congress Sessions Evening: Poster Session TUESDAY, JULY 9, 1996 Morning and afternoon: Congress Sessions Late Afternoon and Evening: Tour of Jerusalem and Visit to the Israel Museum WEDNESDAY, JULY 10, 1996 Morning: Congress Sessions Afternoon: Tour of Jerusalem Evening: Poster Session THURSDAY, JULY 11, 1996 All day: Congress Sessions Evening: Banquet (optional) FRIDAY, JULY 12, 1995 Morning: Congress Sessions and Closing Ceremony Afternoon: Optional Post-Congress Tours ------------------------------------------------------------------------ CONGRESS TOPICS Research on all aspects of computational chemistry is appropriate for presentation at the Congress. The Program will consist of Plenary Lectures, Invited Talks, Oral Presentations and Poster Sessions (including an electronic Poster Session). Congress Sessions will be roughly divided according to the three main topics below: * DEVELOPMENT OF THEORETICAL METHODS: AB INITIO, SEMIEMPIRICAL, FORCE FIELDS, DENSITY FUNCTIONAL, PSEUDOPOTENTIALS, VALENCE-BOND, ELECTRON CORRELATION, PERTURBATION THEORY, ETC. * APPLICATIONS IN ORGANIC, INORGANIC, AND ORGANOMETALLIC CHEMISTRY: ELECTRONIC STRUCTURE, REACTION MECHANISMS, CATALYSIS, SOLVENT EFFECTS, PHYSICO-CHEMICAL MEASUREMENTS (NMR, IR, UV, ETC.), MOLECULAR PROPERTIES, FRONTIER ORBITALS, CONFORMATIONAL ANALYSIS, THERMODYNAMICS AND KINETICS, ETC. * BIOCHEMICAL/BIOMEDICINAL THEORY AND APPLICATIONS: PROTEIN STRUCTURE/FUNCTION, ENZYME ACTIVITY AND MECHANISMS, NUCLEIC ACIDS, MEMBRANES, RECEPTOR STRUCTURE/FUNCTION, PROTEIN- DNA INTERACTIONS, CARBOHYDRATES, MOLECULAR DYNAMICS, MONTE- CARLO, QUANTUM MECHANICAL/MOLECULAR MECHANICS CALCULATIONS, SOLVATION, DRUG DESIGN, ETC. PLENARY LECTURERS T. Blundell D. Cremer W. F. van Gunsteren K.N. Houk P. Kollman W. Kutzelnigg K. Morokuma J.A. Pople H. Schwarz S. Shaik W. Thiel F. Weinhold H. Weinstein INVITED SPEAKERS D. Avnir T. Bally M.V. Basilevsky M. Berman F. Bernardi J. Bertran J. Brickmann W.T. Borden C. Cohen T. Clark D.S. Dudis R. Elber G. Frenking J. Gauss J. Gerrat P.M.W. Gill R. Grev W.J. Hehre P.C. Hiberty S. Hoz A. Itai U. Kaldor M. Karni W. Koch D. Kost P. Lam R. Lavery G.H. Loew J.P. Malrieu K. Merz V. Minkin K. Muller S. Nagase E. Osawa A. Perczel A. Pross P. Pyykko L. Radom G. Richards H. Rzepa A. Sali J. Sauer H.F. Schaefer III H.B. Schlegel P.v.R. Schleyer B. Schoichet P. Schwerdtfeger G. Scuseria J. Skolnick R. Sustmann A. Warshel ------------------------------------------------------------- GENERAL INFORMATION An internet site for the Congress is at URL: http://www.ch.ic.ac.uk/watoc/watoc_israel.html. Please examine it regularly for updates. VENUE The Holiday Inn Crowne Plaza, Jerusalem 91130, Israel Tel: 972 2 6588888; Fax: 972 2 6514555. DATES Sunday, July 7 - Friday, July 12, 1996. LANGUAGE The official language of the Congress is English. REGISTRATION FEES until May 15, 1996 after May 16, 1996 Participant US$400 US$450 WATOC Member US$370 US$420 Student US$100 US$120 Accompanying Person US$150 US$150 Fees for PARTICIPANTS and STUDENTS include: participation in scientific sessions, Congress program and book of abstracts, invitations to the Congress tours and social events (excluding the Banquet on Thursday, July 11). Fees for ACCOMPANYING PERSONS include: two half-day tours and invitations to the Congress tours (two afternoons) and social events (excluding the Banquet on Thursday, July 11). You may register for the Congress using the enclosed form, or with the appropriate form on the WATOC Internet server. CANCELLATION POLICY Refund of registration fees will be made as follows: Airmail post-marked* before May 15, 1996 - full refund less US$40 (for handling expenses). Airmail post-marked* after May 15 until June 7 - 75% refund. Airmail post-marked* after June 8 - 50% refund. * or faxed, or electronically mailed VISAS Visas are guaranteed to all bona fide scientists. A visa to Israel is not necessary for participants from most countries (e.g., USA, Western Europe), but we suggest that you consult your travel agent. For participants from countries without diplomatic relations with Israel, please write directly to the Secretariat no later than TWO MONTHS prior to the Congress giving the following details: full name, date and place of birth, passport number and date and place of issue and expiry date, flight details (arrival date and flight number). The Secretariat will arrange for a visa to await you at Ben-Gurion Internatioanl Airport. LETTER OF INVITATION On request the Secretariat of the Congress will be happy to send a personal invitation to participate. It should be understood that such an invitation is only meant to help participants to raise travel funds or obtain a visa. It is not a commitment on the part of the organizers to provide any financial support. CALL FOR PAPERS The Scientific Committee welcomes scientific contributions dealing with any of the Congress main or related topics. Participants who wish to present papers are requested to submit an abstract to the Secretariat no later than May 15, 1996. Submittal of more than one abstract is wellcome. Abstracts submitted after this date may be scheduled for poster presentation, but their inclusion in the Abstract Book cannot be guaranteed. Scheduling and publication in the Congress publications is dependent on the payment of Registration Fees. For guidelines regarding the preparation of Abstracts please see the appropriate page. WATOC ELECTRONIC POSTERS An electronic poster session will be part of WATOC '96 and will begin one month before the Congress. The Chairman of the poster session is Professor Henry Rzepa of Imperial College, London. Professor Rzepa maintains and updates the WATOC server, and all abstracts for the electronic posters should be submitted through the appropriate form on that server. The URL of the server is http://www.ch.ic.ac.uk/watoc For abstracts submission, the URL is http://www.ch.ic.ac.uk/watoc/abstracts/abstract-form.html Help for submitting an electronic poster may be found under http://www.ch.ic.ac.uk/watoc/posters.html All abstracts for the electronic poster session should be submitted not later than May 15, 1996. They will undergo regular refereeing before being mounted for the electronic Conference. Abstracts to the electronic conference that are submitted by non-registered participants will not appear in full form in the book of abstracts of WATOC '96. However, abstract titles, authors and URL addresses of the electronic posters will be included in the Congress Book of Abstracts. PROCEEDINGS All oral presentations will be published, following regular journal refereeing, in a special issue of the Journal of Molecular Structure (Theochem) which publishes regularly all the plenary and invited lectures of WATOC conferences. Please indicate on the registration form if you are interested in purchasing the Proceedings. The proposed price for participants is DFl. 175,- (approx. US$120). SCHOLARSHIPS A limited amount of funding may be available for young scientists. Applications should be made directly to the Chairman. They should include a CV and, preferably, letters of recommendation from scientists in the field. The support for young students will not include travel expenses. CLIMATE The weather in Jerusalem in July is warm and dry during the day, and cooler at night. Rain in July is a miracle! Temperatures range between 27 C (81 F) during the day and 17 C (63 F) at night. CLOTHING Informal for all occasions. We suggest that you bring sunglasses, a hat, comfortable walking shoes and a swimsuit. A light jacket may be useful for the evening. OFFICIAL CARRIER El Al Israel Airlines is the official carrier for the Congress. ------------------------------------------------------------------------------ TRAVEL AND ACCOMMODATION KENES TOURS P.O. Box 50006, Tel Aviv 61500, Israel Tel : 972 3 5140014 Fax : 972 3 5140044 / 5175674 Kenes Tours is the official travel agent for the Fourth World Congress of Theoretically Oriented Chemists and will be offering specially reduced rates for accommodation and Congress Tours. Hotel space has been reserved by Kenes Tours at the following hotels: Per person in a Single Room double room one person DELUXE CLASS Holiday Inn Crowne Plaza* Regular Room US$ 91 US$166 Crowne Club Room** US$117 US$216 SUPERIOR CLASS Park Plaza Hotel US$ 46 US$ 86 TOURIST CLASS Jerusalem Gate US$ 45 US$ 84 Tirat Bat-Sheva US$ 41 US$ 76 * Congress venue ** Crowne Plaza Club rooms include access to the Executive Floor Lounge. All above hotels are located within walking distance of the Congress venue except the Tirat Bat-Sheva hotel which is located in the city center with a regular bus service to the Congress venue. Rates are per night, per person including a large Israeli buffet style breakfast and service charge. STUDENT DORMITORIES A limited number of rooms has been reserved at the Hebrew University student dormitories, approximately 4 km from the Congress venue. Regular bus service to the Congress venue is available. Prices are US$20 per person in a double room, US$25 per person in a single room. Prices do not include breakfast. Applications should be made to the Secretariat. YOUTH HOSTELS Prices are between US$18-US$28.00 per person, per night, including breakfast. For reservations, please write directly to: 1. Israel Youth Hostels Association Convention Center, 1 Shazar St., Jerusalem 91060, Israel. Tel: 972 2 6558400; Fax: 972 2 6558432 2. Beth Shemuel Hostel. 6 Shamah St., Beth Shemuel, Jerusalem 94101, Israel Tel: 972 2 203456; Fax: 972 2 203467 Regular bus service to the Congress venue is available. HOW TO BOOK In order to benefit from the special congress rates, kindly send the enclosed Accommodation Form with the required deposit (see below) by AIRMAIL at your earliest convenience. You may also reserve accommodation for the Congress using the appropriate form on the WATOC Internet server. Reservations will be confirmed on a 'first come first served' basis. PAYMENT Payment of services (less deposit) should be made at the Kenes Tours Hospitality Desk upon registration. Kenes Tours accepts Travelers' cheques and Eurocheques (in the currency of the issuing country), Visa, MasterCard, American Express and Diners Club credit cards. Payment in Israeli currency is subject to Value-Added Tax which is currently 17%. IMPORTANT NOTES * Participants requiring single rooms will be accommodated in double rooms for single occupancy, without additional charge. * Kenes Tours reserves the right to change the requested hotels to those of a similar grade or better. * Kenes Tours and their agents shall not be responsible for, and shall be exempt from, all liability in respect of any loss, damage, injury, accident, delay or inconvenience to any person, or his/her luggage or any other property, for any reason whatsoever, for any tourist services provided. * Personal travel and health insurance is highly recommended. * Official check-in time for hotels is 14:00 and check-out time is noon. CANCELLATION POLICY Up to May 15, 1996 - full refund less bank charges Up to July 1, 1996 - cancellation charge of $ 50.00 per room After July 1 - cancellation charge of one night accommodation at your selected hotel. AIRPORT ASSISTANCE All participants advising Kenes Tours of their flight details will be met by a Kenes representative and assisted inside the arrival hall at the Ben-Gurion terminal, upon arrival on Sunday, July 7, 1996. Transfers from the Airport to the Congress hotels can be arrranged on Sunday, July 7, 1996 or any other day at an additional cost of US$30.00 per person, on a car sharing basis. Please forward exact flight information at least three weeks prior to arrival if transfer is required. TRANSPORTATION TO JERUSALEM FROM BEN-GURION INTERNATIONAL AIRPORT For participants arriving at Ben-Gurion International Airport who have not booked their transfer in advance, the following transportation alternatives to Jerusalem are available: "Egged" buses leave the airport regularly for Jerusalem Central Bus Station, from 07.00 to 21.30. Buses run until 15.30 on Friday and service resumes at 18.15 on Saturday (payment in local currency, approximately US$5). "Nesher"(sherut) taxis leave the airport for Jerusalem hotels, 24 hours a day. Taxis are shared with other passengers and they leave only when all places are taken, and cost approximately US$15 per person (payment in local currency). Private taxis (24 hours a day). The fare is fixed and the price list is posted at the taxi station in the airport as well as with the drivers. The price is approximately US$50 per taxi (payment in foreign or local currency). ------------------------------------------------------------------------------ FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 JERUSALEM, ISRAEL, JULY 7-12, 1996 REGISTRATION FORM Please complete and return this form, together with your payment, to: Secretariat WATOC '96 P.O.Box 50006, Tel-Aviv 61500 Israel Tel: 972-3-5140000 or 972-3-5140014 Fax: 972-3-5175674 or 972-3-5140077 Identification -------------- -------------- Please complete this section accurately; the information you provide will allow us to correspond with you efficiently, and it will also be used for your delegate badge at the Congress. Participant (Please TYPE or PRINT IN BLOCK LETTERS) Surname______________________________________________________________________ Initials_____________________ First name __________________________________________________________________ Title [ ] Prof. [ ] Dr. [ ] Mr. [ ] Mrs. [ ] Ms. Department___________________________________________________________________ Institution _________________________________________________________________ Mailing Address [ ] Office [ ] Residence ------------------------------------------------- ------------------------------------------------- No.___________Street___________________________________Suite/Apt.____________ City____________________________State/Province_______________________________ Country_________________________Postal Code__________________________________ Telephone (office hours) Country/city/number_________________________________ Fax Country/city/number_________________________________ E-Mail Address_______________________________________________________________ Accompanying persons -------------------- -------------------- List only those individuals registering for the Accompanying Persons' Program: Surname______________________________First name_________________Title_________ Surname______________________________First name_________________Title_________ Surname______________________________First name_________________Title_________ Surname______________________________First name_________________Title_________ Registration Fees ----------------- ----------------- Please check the appropriate box/s Until May 15, 1996 After May 16, 1996 Participant [ ] US $400 [ ] US $ 450 WATOC Member [ ] US $370 [ ] US $ 420 Student [ ] US $100 [ ] US $ 120 Accompaning Person/s x____ [ ] US $150 [ ] US $ 150 Banquet [ ] US $ 50 [ ] US $ 50 Payment ------- ------- Please indicate amount enclosed and ensure that you send your fully completed registration form together with your payment: Total Fees: $_______________US Method of Payment ----------------- ----------------- Option 1: Credit Card - Payments will be charged in US $ [ ] Visa [ ] MasterCard [ ] Diners [ ] American Express Number_____________________________Expiry Date (month/year)___________________ Name as shown on card: Surname__________________________________First name___________________________ Signature________________________________Date (day/month/year)________________ For payment by Visa, please indicate home address if other than mailing No._____________Street_________________________________Suite/Apt._____________ City____________________________State/Province________________________________ Country_________________________Postal Code___________________________________ Option 2: Bank Transfer - with your name and address indicated on the reverse. If payment is made for more than one person or by a company - please make sure that all names are indicated and send fully completed regsitration forms together with a copy of the bank transfer. Please make drafts payable to: "WATOC '96" and send them to Bank Leumi Le'Israel, Gan Hair Branch, Tel Aviv, Israel, Account number 816-56027/73 Patam. Bank charges are the responsibility of the payee and should be paid in addition to the registration fees. Option 3: Cheque made payable to "WATOC '96" Enclosed cheque number__________________ Bank________________________________ _______________________________________________________________________________ Please include fully completed registration form Cancellation policy ------------------- ------------------- Refund of Registration fees will be made as follows: Post-marked* prior to May 15, 1996 - full refund less US$ 40 handling fee Post-marked from May 15 until June 7 - 75% refund Post-marked after June 8 - 50% refund * or faxed, or electronically mailed [ ] I am interested in ordering the Congress Proceedings (Dfl. 175 ~ US$ 120) DATE__________________ SIGNATURE________________________________________ ----------------------------------------------------------------------------- COMPLIMENTARY CONGRESS TOURS OF JERUSALEM All tour descriptions may be found on the WATOC server. All Congress participants and registered accompanying persons are invited to join the following half-day tours: TUESDAY, JULY 9, 1996 JERUSALEM LEGENDS BY NIGHT WEDNESDAY, JULY 10, 1996 JERUSALEM THROUGH THE AGES ACCOMPANYING PERSONS' TOURS Registered accompanying persons are invited to join the following two half-day tours: MONDAY, JULY 8, 1996 TEL MARESHA AND KIBBUTZ BET GUVRIN THURSDAY, JULY 9, 1996 IN THE FOOTSTEPS OF JESUS ---------------------------------------------------------------------------- PRE- AND POST-CONGRESS TOURS The following tours are being offered exclusively to Congress participants PRE-CONGRESS DAY TOURS A. SATURDAY, JULY 6, 1996 BETH SHEAN, NAZARETH, TIBERIAS including the Church of the Anunciation and Sea of Galilee Price per person: US$60.00 Includes entrance fees. B. SUNDAY, JULY 7, 1996 DEAD SEA AND MASADA Price per person: US$65.00 Includes entrance fees and visit to Ein Gedi Spa Pick-up and drop off for day tours will be from Congress Hotels C. WEDNESDAY, JULY 3 - SUNDAY, JULY 7, 1996 EGYPT TOUR - 4 NIGHTS/3 DAYS POST-CONGRESS TOURS (TOURS D AND E CAN BE COMBINED) D. FRIDAY, JULY 12 - SUNDAY JULY 14, 1996 GALILEE TOUR - 2 NIGHTS E. SUNDAY, JULY 14 - TUESDAY, JULY 16, 1996 JORDAN TOUR - 3 days/2 nights IMPORTANT NOTE: A valid entry visa to Jordan should be obtained at the Jordanian embassy/consulate in your home country prior to your arrival to Israel. It is your responsibility to obtain this Jordanian visa, and a re-entry visa (if applicable) to Israel. TOUR RATES ARE BASED ON A MINIMUM OF 15 PARTICIPANTS PER TOUR ----------------------------------------------------------------------------- FOURTH WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS - WATOC '96 Jerusalem, Israel, July 7 - 12, 1996 ACCOMMODATION, TOURS AND ARRIVAL TRANSFER FORM Please TYPE or PRINT in BLOCK LETTERS and AIRMAIL to: KENES TOURS P.O.Box 50006, Tel Aviv 61500, Israel Tel : 972 3 5140004, Fax: 972 3 5140044/5175674 SURNAME __________________ FIRST NAME __________________________ ADDRESS _________________________________________________________ _________________________________________________________________ _________________________________________________________________ COUNTRY __________________ TEL NO. ____________________ FAX NO. ____________________________ E-MAIL ADDRESS_________________________________________________ TYPE OF ROOM REQUIRED: [ ] double [ ] single [ ] other __________________ * I will share my accommodation with __________________________________ I/We require hotel accommodation as follows: First choice: -------------------------------------- Second choice: ------------------------------------ Check-in date:__________Check-out date:_________ No. of Nights__________ TOURS : NO. OF SEATS [ ] A. Beth Shean, Nazareth, Tiberias, Saturday, July 6, 1996 ____________ [ ] B. Dead Sea and Masada, Sunday, July 7, 1996 ____________ [ ] C. Egypt Tour, July 3-7,1996 oSingle oDouble*____________ [ ] D. Galilee Tour,Fri-Sun, July 12-14, 1996 oSingle oDouble*____________ [ ] E. Jordan Tour,Sun-Tues, July 14-16, 1996 oSingle oDouble*____________ * I will share my accommodation with _______________________________ ARRIVAL TRANSFER : Arrival on _______________________ Airline/Flight _________________ at ____________ hours. [ ] Please arrange arrival transfer to Jerusalem Congress hotels at an additional cost of US$30.00 per person on a car sharing basis. HOTEL DEPOSIT : All requests for accommodation must be accompanied by a deposit of one night accommodation of your selected hotel per room. Please make cheque payable to Kenes Tours or charge deposit to credit card, as per below: [ ] Cheque enclosed [ ] Credit card __________________________________ Number _____________________________ Expiration Date________________ SIGNATURE __________________________ DATE ____________________ --------------------------------------------------------------------- ABSTRACTS INFORMATION FORM DEADLINE FOR THE RECEIPT OF ABSTRACTS: MAY 15, 1996 Please state below the name, address and title of presenting author: FAMILY NAME___________________________________________________ FIRST NAME______________________________________________________ TITLE____________________________________________________________ ADDRESS_________________________________________________________ _________________________________________________________________ ________________________________________________________________ COUNTRY________________________ FAX____________________________ TELEPHONE NUMBER_______________________________________________ E-MAIL ADDRESS__________________________________________________ I wish to submit the enclosed abstract for [ ] oral [ ] oral and video [ ] poster presentation 1. Abstracts should be typed on plain white paper in a rectangle 17cm x 23cm. The entire abstract, including title, author(s), institution(s), country and acknowledgments must fit within the rectangle. 2. Abstracts will be printed exactly as submitted. Font size should be equal or larger than 10 pts. Abstracts should be typed on an electric typewriter or be of print quality out-put. A dot-matrix printout is not acceptable. 3. Capitalize and do NOT indent title. Title should be followed by author(s)' name(s) on a separate line and, on the following line - institution, city and country. First names or initials must precede last name. Leave one line between the title and the author's names. Underline the name of the presenting author. Begin body of the abstract on a new line and indent five spaces. 4. PLEASE DO NOT FOLD OR FAX YOUR ABSTRACTS 5. Abstracts should be sent with five (original and four copies) copies to: Secretariat WATOC '96, P.O. Box 50006, Tel Aviv 61500, Israel _______________________________________________________________ Prof. Amiram Goldblum Chairman of WATOC '96 Phone 972-2-758701 Hebrew University of Jerusalem FAX 972-2-410740 School of Pharmacy email watoc96@vms.huji.ac.il Jerusalem 91120 ISRAEL ________________________________________________________________ From owner-chemistry@ccl.net Mon Apr 1 07:20:08 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id GAA13502; Mon, 1 Apr 1996 06:22:27 -0500 (EST) Received: from sun1.udg.es for maricel@stark.udg.es by bedrock.ccl.net (8.7.1/950822.1) id GAA00479; Mon, 1 Apr 1996 06:22:21 -0500 (EST) Received: from stark.udg.es (stark.udg.es [130.206.34.40]) by sun1.udg.es (8.7.3/8.7.3/oriol) with SMTP id OAA04099 for ; Mon, 1 Apr 1996 14:18:39 +0100 Received: by stark.udg.es (931110.SGI/931028)for chemistry@ccl.net id AA12042; Mon, 1 Apr 96 12:36:32 -0800 Date: Mon, 1 Apr 96 12:36:32 -0800 From: maricel@stark.udg.es (Maricel Torrent) Message-Id: <9604012036.AA12042@stark.udg.es> To: chemistry@ccl.net Subject: help Dear CCLers, I'm trying to perform a calculation taking into account the presence of solvent, by means of Gaussian 94 (Revision A.1), using the PCM model. Since I want to specify the radii of the spheres for each atom, I've used the ReadRadii option. However, it doesn't seem to work: ---------------------------------------------------------------------- #rhf/gen scf=direct nosym scrf=(pcm,ReadRadii) scf(Conver=7,MaxCyc=100 ,Vshift=700) ---------------------------------------------------------------------- QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. ECT NOSYM SCRF=(PCM,READRADII) SCF(CONVE ' Last state="SCR2" TCursr=11165 LCursr= 36 Error termination via Lnk1e in /users/iqc/gaussian/g94/l1.exe. Job cpu time: 0 days 0 hours 0 minutes 2.2 seconds. File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 1 Scr= 1 I wondered if you could tell me what on earth is happening. Thank you in advance, Maricel Torrent From owner-chemistry@ccl.net Mon Apr 1 09:20:07 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id IAA15443; Mon, 1 Apr 1996 08:36:16 -0500 (EST) Received: from sun1.udg.es for maricel@stark.udg.es by bedrock.ccl.net (8.7.1/950822.1) id IAA02010; Mon, 1 Apr 1996 08:36:00 -0500 (EST) Received: from stark.udg.es (stark.udg.es [130.206.34.40]) by sun1.udg.es (8.7.3/8.7.3/oriol) with SMTP id QAA05837 for ; Mon, 1 Apr 1996 16:32:07 +0100 Received: by stark.udg.es (931110.SGI/931028)for chemistry@ccl.net id AA14136; Mon, 1 Apr 96 14:49:59 -0800 Date: Mon, 1 Apr 96 14:49:59 -0800 From: maricel@stark.udg.es (Maricel Torrent) Message-Id: <9604012249.AA14136@stark.udg.es> To: chemistry@ccl.net Subject: HELP Dear CCLers, I'm trying to perform a calculation taking into account the presence of solvent, by means of Gaussian 94 (Revision A.1), using the PCM model. Since I want to specify the radii of the spheres for each atom, I've used the READRADII option. However, it doesn't seem to work: ************************************************** Gaussian 94: HP-PARisc-HPUX-G94RevB.3 30-May-1995 1-Apr-1996 ************************************************** ---------------------------------------------------------------------- #rhf/gen scf=direct nosym scrf=(pcm,ReadRadii) scf=(Conver=7,MaxCyc=10 0,Vshift=700) ---------------------------------------------------------------------- QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. ECT NOSYM SCRF=(PCM,READRADII) SCF=(CONV ' Last state="SCR2" TCursr=11165 LCursr= 36 Error termination via Lnk1e in /users/iqc/gaussian/g94/l1.exe. Job cpu time: 0 days 0 hours 0 minutes 2.2 seconds. File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 1 Scr= 1 I wondered if you could tell me what on earth is happening! Thank you in advance, Maricel Torrent From owner-chemistry@ccl.net Mon Apr 1 13:20:10 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id MAA21711; Mon, 1 Apr 1996 12:27:00 -0500 (EST) Received: from sun1.udg.es for maricel@stark.udg.es by bedrock.ccl.net (8.7.1/950822.1) id LAA06811; Mon, 1 Apr 1996 11:54:24 -0500 (EST) Received: from stark.udg.es (stark.udg.es [130.206.34.40]) by sun1.udg.es (8.7.3/8.7.3/oriol) with SMTP id TAA08536 for ; Mon, 1 Apr 1996 19:50:35 +0100 Received: by stark.udg.es (931110.SGI/931028)for chemistry@ccl.net id AA17625; Mon, 1 Apr 96 18:08:28 -0800 Date: Mon, 1 Apr 96 18:08:28 -0800 From: maricel@stark.udg.es (Maricel Torrent) Message-Id: <9604020208.AA17625@stark.udg.es> To: chemistry@ccl.net Subject: Thanks Dear CCLers, I am very grateful to all these who answered to my question. It seems that this bug had already been discovered some months ago in the first release of Gaussian 94. I hope that enclosing the main answers will help others. My question was: ****************************************************************** Dear CCLers, I'm trying to perform a calculation taking into account the presence of solvent, by means of Gaussian 94 (Revision A.1), using the PCM model. Since I want to specify the radii of the spheres for each atom, I've used the ReadRadii option. However, it doesn't seem to work: ---------------------------------------------------------------------- #rhf/gen scf=direct nosym scrf=(pcm,ReadRadii) scf=(Conver=7,MaxCyc=10 0,Vshift=700) ---------------------------------------------------------------------- QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. ECT NOSYM SCRF=(PCM,READRADII) SCF=(CONV ' Last state="SCR2" TCursr=11165 LCursr= 36 Error termination via Lnk1e in /users/iqc/gaussian/g94/l1.exe. Job cpu time: 0 days 0 hours 0 minutes 2.2 seconds. File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 1 Scr= 1 I wondered if you could tell me what on earth is happening. Thank you in advance. Yours faithfully, Maricel Torrent ******************************************************************** ...and the main answers were: //////////////////////////////////////////////////////////////////// From @earn.cvut.cz:strajbl@silicon.karlov.mff.cuni.cz Mon Apr 1 16:35:06 1996 Received: from sun1.udg.es by stark.udg.es via SMTP (931110.SGI/931028)for maricel id AA16227; Mon, 1 Apr 96 16:35:06 -0800 Date: Mon, 1 Apr 1996 12:28:59 -0800 From: Marek Strajbl To: maricel@stark.udg.es Subject: G:help Dear Maricel, type iop(1/43=100) in your input line and input atomic radii as you would with option ReadRadii. Regards , Marek e-mail: Institute of Physics, Prague, CZ /////////////////////////////////////////////////////////////////////// From mbdtsrh@afs.mcc.ac.uk Mon Apr 1 16:19:38 1996 Received: from sun1.udg.es by stark.udg.es via SMTP (931110.SGI/931028)for maricel id AA15952; Mon, 1 Apr 96 16:19:38 -0800 Subject: scrf, pcm and readradii To: maricel@stark.udg.es Date: Mon, 1 Apr 1996 16:03:21 +0100 (BST) Dear Maricel, we had the same problem and mailed Gaussian. I am enclosing their reply. Hope it is of some use! regards, Richard. >From gaussian.com!fox@lorentzian.com Wed Nov 29 13:39 GMT 1995 The relevant option, SCRF=(PCM,ReadRadii), was inadvertently omitted in the initial release. This has been repaired in Rev. C but you can get the functionality with, # SCRF=PCM IOP(1/43=111) which will let you specify pairs at the end of the input and use the defaults for any omitted. If you prefer the defaults for any omitted. If you prefer you can use IOP(1/43=211) which lets you use the atom sequence number, omit any dummy atoms when counting, so that you can have different radii on atoms of the same type. Douglas J. Fox Director of Technical Support help@gaussian.com -- ----------------------------------------------------------------------------- Richard Hall 1) Computational Chemistry Support email: R.Hall@mcc.ac.uk Manchester Computing tel: (0161) 275 7179 University of Manchester Manchester, UK, M13 9PL 2) Department of Chemistry email: Richard.Hall@man.ac.uk University of Manchester tel: (0161) 275 4686 Manchester, UK, M13 9PL ------------------------------------------------------------------------------ ////////////////////////////////////////////////////////////////////////// From cramer@maroon.tc.umn.edu Mon Apr 1 16:08:05 1996 Received: from sun1.udg.es by stark.udg.es via SMTP (931110.SGI/931028)for maricel id AA15779; Mon, 1 Apr 96 16:08:05 -0800 From: Christopher J Cramer Subject: Re: CCL:G:help To: maricel@stark.udg.es (Maricel Torrent) Date: Mon, 1 Apr 1996 08:52:59 -0600 (CST) Maricel, > > I'm trying to perform a calculation taking into account the > presence of solvent, by means of Gaussian 94 (Revision A.1), > using the PCM model. Since I want to specify the radii of the > spheres for each atom, I've used the ReadRadii option. However, > it doesn't seem to work: > I discovered this same bug several months ago. At the time, Doug Fox agreed with me--it is a bug. You might inquire about later releases of Gaussian, which hopefully have corrected this. CJC -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-7541 cramer@maroon.tc.umn.edu http://pollux.chem.umn.edu/~cramer ///////////////////////////////////////////////////////////////// From gaussian.com!fox@lorentzian.com Mon Apr 1 17:52:16 1996 Received: from sun1.udg.es by stark.udg.es via SMTP (931110.SGI/931028)for maricel id AA17463; Mon, 1 Apr 96 17:52:16 -0800 From: gaussian.com!fox@lorentzian.com (Doug Fox) Subject: Re: HELP To: uunet!stark.udg.es!maricel%lorentzian.com@uunet.uu.net (Maricel Torrent) Date: Mon, 1 Apr 1996 11:14:03 -0500 (EST) Dr. Torrent, The option SCRF=ReadRadii was omitted but you can specify the general IOP option, # IOP(1/43=111) along with your other route options. > > > Dear Sir, > > I'm trying to perform a calculation taking into account the > presence of solvent, by means of Gaussian 94 (Revision A.1), > using the PCM model. Since I want to specify the radii of the > spheres for each atom, I've used the READRADII option. However, > it doesn't seem to work: > > > ************************************************** > Gaussian 94: HP-PARisc-HPUX-G94RevB.3 30-May-1995 > 1-Apr-1996 > ************************************************** > ---------------------------------------------------------------------- > #rhf/gen scf=direct nosym scrf=(pcm,ReadRadii) scf=(Conver=7,MaxCyc=10 > 0,Vshift=700) > ---------------------------------------------------------------------- > QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. > ECT NOSYM SCRF=(PCM,READRADII) SCF=(CONV > ' > Last state="SCR2" > TCursr=11165 LCursr= 36 > Error termination via Lnk1e in /users/iqc/gaussian/g94/l1.exe. > Job cpu time: 0 days 0 hours 0 minutes 2.2 seconds. > File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 1 Scr= 1 > > > I wondered if you could tell me what on earth is happening! > Thank you in advance. > > Yours faithfully, > > Maricel Torrent > > > Douglas J. Fox Director of Technical Support help@gaussian.com ////////////////////////////////////////////////////////////////////// Thank you again. Best regards, Maricel Torrent From mariano@zeus.uncor.edu Mon Apr 1 14:20:09 1996 Received: from zeus.uncor.edu for mariano@zeus.uncor.edu by www.ccl.net (8.7.1/950822.1) id NAA22131; Mon, 1 Apr 1996 13:30:46 -0500 (EST) Received: by zeus.uncor.edu; id AA05910; Mon, 1 Apr 1996 15:33:23 -0300 Date: Mon, 1 Apr 1996 15:33:22 -0300 (EST) From: "Domingo Mariano A. Vera" To: "Computational Chemistry Mailing list (to post)" Subject: Looking for basis for iodine Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers I've a friend trying to calculate a complex between iodine and water in gas phase. She was encouraged by her semiempirical results. She has noted that LANL2DZ was not so good and then she's trying to find another effective core that it holds for iodine. Thank you for read this. Domingo M. A. Vera mariano@zeus.uncor.edu