From chemistry-request@ccl.net Sat Aug 24 00:21:24 1991 From: bernhold@orange.qtp.ufl.edu Date: Sat, 24 Aug 1991 00:01:57 -0400 To: , chemistry@ccl.net Subject: Re: IUPAC & theoretical chemistry Status: R On Aug 23 6:43pm, wrote: > it seems > every time I need to do another type of computation there is a > large learning curve for the input. I sometimes get the impression > they are deliberately being obtuse, so as to prevent people from > doing computations. If you are trying to do the same calculation on different packages, it might help you to remember that the fundamental info necessary to do the calculation is the same, only the source and/or representation can change from one program to another. One program might have good defaults for something, while another requires you to enter it explicitly. Programs may have different ways of asking for the same info, or they may ask for different forms of the info that can be interconverted. Of course understanding the methods you're using is crucial, but not just to generating the input. After sorting out the essential data and what form it needs to be in, the only other problems are user interface issues -- what format is necessary, etc. > The writers of GAMESS are to be commended in > having added to their latest version the capability to use MOPAC > or Gaussian style input. I think one must be very careful about something like this, especially if there is talk floating around of setting standards. There are many theoretical chemistry programs around, and I doubt if you could find any two with quite the same capabilities. A package like Gaussian has very simple input for what it considers the "standard" methods and "standard" parameters it thinks you might want to control. Go beyond this, and I think you'll soon find things quite cumbersome. My programs, for example, have a very different idea about the "standard" methods, and the parameters you might want to change; consequently, my input is very different. Basically, while some aspects of the input style for various codes might be good, and might even be generally applicable, I think you'll have trouble (1) convincing people that there is an all-embracing way to do input, and (2) getting everyone to agree what it is. If there is a "one true input deck", we will eventually evolve to it. The present plethora of input formats is, to me, proof that it is too early. -- David Bernholdt bernhold@qtp.ufl.edu Quantum Theory Project bernhold@ufpine.bitnet University of Florida Gainesville, FL 32611 904/392 6365 From chemistry-request@ccl.net Sat Aug 24 08:03:40 1991 Date: 24 Aug 91 13:44:57 EDT From: Subject: Cuban Theoretical Chemistry School To: CHEMISTRY@ccl.net Status: R E. M. EVLETH Dynamique des Interactions Moleculaires Universite Pierre et Marie Curie 4 Place Jussieu, Tour 22, Paris 75005 (1) 44 27 42 08 UDIM018 at FRORS31 *********************************************************************** Comment-the following is an announcement for an international school of theoretical chemistry that Professor Luis Montero has requested me to list. *********************************************************************** I should add that US citizens wishing to attend this school may have difficulty securing the right to do so through the US Department of State. Although I believe that the Supreme Court has decided that US citizens may travel where they wish on their US passports, the US Government has invoked an old law (1917 I believe) on trading with the enemy. Therefore, you may not be allowed to spend money in Cuba and one risks 5 years in jail and a $10,000 fine if one does so (I believe) unless authorized. Two of the American based participants (Almhoff and Hoffmann) may be able to provide more information on these restrictions if US Citizens are interested in attending. I will send a second copy of this announcement at the beginning of 1992 and attempt to get a clear statement of current US Government policy with regard to US citizen participation in scientific meetings in Cuba. There are no restrictions imposed by the Cuban authorities with regard to US citizens visiting Cuba except having a valid visa obtainable in the Cuban Affairs Office (Swiss Embassy, Washington DC). Details of this procedure will be provided by the Organizers of the meeting, address given below. *********************************************************************** UNIVERSITAD DE LA HAVANA INTERNATIONAL SCHOOL OF THEORETICAL CHEMISTRY IN PINAR DEL RIO July 6th to 17th 1992 Vinales, Pinar del Rio Cuba Sponsored by the Swedish Agency for Research Cooperation with Developing Countries (SAREC), Stockholm, Sweden and the Instituto Superior Pedagogico de Pinar del Rio, Pinar del Rio, Cuba. The International School of Theoretical Chemistry in Pinar del Rio is directed to postgraduate students in theoretical chemistry as well as active experimental chemists, mainly in Third World countries, who desire to improve their basic knowledge of theoretical methods in chemistry and attain ability for working with such methods. Practical emphasis will be on the used of such knowledge to be applied in different chemical problems by means of low cost computational devices as personal computers. Teaching Staff: Jan Almhof(Minneapolis), Raul Alvarez-Idaboy (La Habana), Roald Hoffmann(Ithaca), Sten Lunell (Uppsala), Luis Montero (La Habana), Orlando Tapia (Uppsala) and Ulf Wahlgren (Stockholm). Subject Matters: Introductory concepts in quantum chemistry. Molecular orbital theory. Hartree-Fock SCF and Configuration Interaction. Ab initio and approximate methodes. Bonding in the solid state and absorbate-surface interactions. Ab initio methods in large systems. Reaction mechanisms. Molecular dynamics in biomolecules. Solvent Effects. Language: Lectures will be given in English. Excercises can be conducted either English or Spanish. Fee: The total fee will be US $600 (or CU$ 455.00 for residents in Cuba). It covers all essential expenses, including lectures and learning materials, transportation between Havana and Vinales, Lodging in double rooms and board, welcome cocktail, reception, and Langostata en Cayo Levisa, an excursion to the beach in a small Cuba key near to the main island, with demonstration of lobster fishing and meals on Saturday July 11th, 1992. contact before January 15, 1992 INTERNATIONAL SCHOOL OF THEORETICAL CHEMISTRY Lab. de Quimica Computacional y Teorica Facultat de Quimica Universitad de la Habana Habana 10400, CUBA Telf. 537-79-4734, 537-79-6153, 537-70-3922, Telex 051-2210 dictuh cu or 051-1277 dictuh cu FAX 537-7-3231 or 537-32-2757 Some added details: The accomodations will be at the Motel La Ermita in the town (swimming pool included). There are also a limited number of Fellowships for third world students. The site of the school is in the most western province of Cuba in the center of a valley having a rich vegetation surrounded by shape carsic mountains full of caves and underground rivers, 250 km west of Havana. July air temperatures, in the shade, are in the 24-33 degree (C) region.