From jkl@ccl.net Fri Sep 22 03:18:36 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id DAA09362; Fri, 22 Sep 1995 03:07:35 -0400 Received: from psizi1.psi.ch for kessi@psizi1.psi.ch by bedrock.ccl.net (8.6.10/950822.1) id DAA26453; Fri, 22 Sep 1995 03:07:31 -0400 Received: by psizi1.psi.ch (AIX 3.2/UCB 5.64/4.03) id AA15044; Fri, 22 Sep 1995 09:07:46 +0200 Date: Fri, 22 Sep 1995 09:07:46 +0200 From: kessi@psizi1.psi.ch (Alain Kessi) Message-Id: <9509220707.AA15044@psizi1.psi.ch> To: apa@adfa.oz.au, chemistry@ccl.net Subject: Re: CCL:units for DMol potential and density grids The units in DMol/DSolid are Hartree for the energies and Bohr for the lengths. So your potential is given in Hartree, and the density in electrons per cubic Bohr. Alain From jkl@ccl.net Fri Sep 22 06:18:37 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id GAA11008; Fri, 22 Sep 1995 06:09:52 -0400 Received: from postman.essex.ac.uk for wujih@postman.essex.ac.uk by bedrock.ccl.net (8.6.10/950822.1) id GAA27145; Fri, 22 Sep 1995 06:09:50 -0400 Received: from postman.essex.ac.uk by postman.essex.ac.uk with SMTP (PP) id <15638-0@postman.essex.ac.uk>; Fri, 22 Sep 1995 11:09:26 +0100 Received: by chem0.essex.ac.uk (5.65/4.7) id AA14346; Fri, 22 Sep 1995 11:09:18 +0100 Date: Fri, 22 Sep 1995 11:09:18 +0100 From: wujih Message-Id: <9509221009.AA14346@chem0.essex.ac.uk> To: apa@adfa.oz.au, chemistry@ccl.net Subject: Re: CCL:units for DMol potential and density grids Hi, Alan, have a look at biosym Home Page Dmol program question http://www.cerf.net:80/biosym/admin/topics.html You may get some clue. Cheers, Wu J H From jkl@ccl.net Fri Sep 22 10:18:42 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA14279; Fri, 22 Sep 1995 10:11:35 -0400 Received: from che.udel.edu for kotelyan@che.udel.edu by bedrock.ccl.net (8.6.10/950822.1) id KAA28762; Fri, 22 Sep 1995 10:11:33 -0400 Received: by che.udel.edu (AIX 3.2/UCB 5.64/4.03) id AA50058; Fri, 22 Sep 1995 10:11:33 -0400 Date: Fri, 22 Sep 1995 10:07:19 +22305241 (EDT) From: Michael Kotelyanskii Subject: CCL:Screen to Postscript on IBM/RISC 6000 To: chemistry@ccl.net In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers, Is anybody on the list aware of a software, which could allow you to grab a region from the screen and make a PostScript or GIFF or whatsoever file, which can be then printed on a color printer on the IBM RISC workstation? Something like SGI have. I would appreciate any information and will summarize if there is any interest. Mike Michael Kotelyanskii PhD Department of Chemical Engineering University of Delaware kotelyan@che.udel.edu Newark DE 19716 From jkl@ccl.net Fri Sep 22 13:18:43 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA18594; Fri, 22 Sep 1995 13:16:38 -0400 Received: from midway.uchicago.edu for cmartin@rainbow.uchicago.edu by bedrock.ccl.net (8.6.10/950822.1) id NAA00765; Fri, 22 Sep 1995 13:16:35 -0400 Received: from rainbow.uchicago.edu (rainbow.uchicago.edu [128.135.136.33]) by midway.uchicago.edu (8.6.10/8.6.4) with SMTP id MAA09156 for <@midway.uchicago.edu:chemistry@ccl.net>; Fri, 22 Sep 1995 12:16:36 -0500 Received: by rainbow.uchicago.edu (931110.SGI/930416.SGI) for @midway.uchicago.edu:chemistry@ccl.net id AA04549; Fri, 22 Sep 95 12:16:04 -0500 From: cmartin@rainbow.uchicago.edu (Charles Martin) Message-Id: <9509221716.AA04549@rainbow.uchicago.edu> Subject: Ab Initio Calcs on Small Pigments To: chemistry@ccl.net Date: Fri, 22 Sep 1995 12:16:03 -0500 (CDT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1136 Netters, I am computing the vertical excitation energies of a number of small pigment molecules (CH2=CH-CH2=NH2+, CH2=CH-CH2=CH-CH2=NH2+, etc, upto CH2=CH-CH2=CH-CH2=CH-CH2=CH-CH2=CH-CH2=NH2+) using both multi-reference third order perturbation theory and simple CASSCF. I find, however, that the CASSCF tends to underestimate the excitation energy to the lowest singlet state, compared to the correlated calculations. For instance, CASSCF(6-31G*) on CH2=CH-CH2=CH-CH2=CH-CH2=CH-CH2=CH-CH2=NH2+, a retinal analog, gives delta E = 1.898 eV , where MRSDCI with a comparable basis (by Davidson, JPC 94 (1990) page 7013) yields 3.6 to 2.7 eV. I am simply wondering if anyone else knows of or has had experience with similar systems? [I know, for instance, that Roos has studied polyenes extensively using the CASSCF and CASSCF + PT2 methods, but not for protonated polyenes like these which lack Rydberg-Valence mixing. ] Also, does anyone know of any good spectroscopic data for cations of this type? Thanks in advance Charles Martin Beckman Institute The University of Illinois at Urbana-Champaign cmartin@ks.uiuc.edu From vuckovic@hyper.com Fri Sep 22 18:48:47 1995 Received: from www.hyper.com for vuckovic@hyper.com by www.ccl.net (8.6.10/950822.1) id SAA24302; Fri, 22 Sep 1995 18:45:29 -0400 Received: (from vuckovic@localhost) by www.hyper.com (8.6.9/8.6.9) id SAA14374 for chemistry@www.ccl.net; Fri, 22 Sep 1995 18:44:45 -0400 From: Dragan Vuckovic Message-Id: <199509222244.SAA14374@www.hyper.com> Subject: ANNOUNCEMENT: HyperChem Workshop To: chemistry@www.ccl.net Date: Fri, 22 Sep 1995 18:44:44 -0400 (EDT) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 4721 ANNOUNCEMENT: Hypercube, Inc. presents an Introductory HyperChem Workshop on Computational Chemistry November 3-5, 1995 University of Guelph Guelph, Ontario, Canada HyperChem is like any other powerful tool: the more you know about it, the more you get out of working with it. For those who wish to learn more about the methods of molecular modeling and computational chemistry, about the ways of working with HyperChem, and about the range of problems you can now tackle on a PC, Hypercube, Inc. (the developers of HyperChem) offer an intensive three-day introductory workshop on molecular modeling with HyperChem. The workshop is pragmatic and application-oriented and makes no assumption of previous computational chemistry experience. Workshop Objectives The workshop will introduce you to techniques for working efficiently with HyperChem, provide a pragmatic user's guide to the scientific methods behind HyperChem, and include many hands-on exercises based on practical molecular modeling problems. Workshop Outline Day 1. Morning: Overview of Computational Chemistry Techniques; HyperChem Graphical Interface Afternoon: Molecular Mechanics Methods Laboratory session Day 2. Morning: Approximate and Semiempirical Molecular Orbital Methods; Ab initio Molecular Orbital Methods Afternoon: Frontier Orbital Theory: Examining Molecular Reactivity; Laboratory session Day 3. Morning: Molecular Dynamics; Molecular Spectroscopy; QSAR/Group Contribution Methods Afternoon: Laboratory session (optional) Costs and Venue The cost for the three-day course is $895 US (Academic and Government discount price is $ 695 US). For early registration (before October 20) the price is $ 795 US ( $ 595 US - academic). A limited number of special student discount fees at $ 295 US is available. This covers the cost of course materials, coffee, lunches and banquet dinner, and a PC to work on for the duration of the course (each participant will have their own machine). The number of participants is limited, so that extensive interaction with the workshop instructors is possible. Bring your own problems to work on during the course! The course will be held at the University of Guelph (O.V.C. Computer Lab, Room 2500), Guelph, Ontario, Canada. Reasonably-priced hotel accommodation is reserved for you at College Inn (on campus) should you wish. Also, please note if you are disabled or if there are any special food requirements. Workshop Instructors Dr. Neil S. Ostlund, Hypercube, Inc., Waterloo, Ont. Canada. Dr. Kenneth J. Tupper, Applied Research Corporation, Landover, MD USA Dr. Dragan Lj. Vuckovic, Hypercube, Inc., Waterloo, Ont. Canada. Registration To register for the course, please complete the form and return as soon as possible to: Dr. Dragan Lj. Vuckovic Hypercube, Inc. Unit 7, 419 Phillip Street Waterloo, Ont. Canada N2L 3X2 e-mail: vuckovic@hyper.com Tel. (519) 725-4040 Fax: (519) 725-5193 REGISTRATION FORM HyperChem Workshop on Computational Chemistry Guelph, Ontario, Canada November 3-5, 1995 Please reserve ____ spaces for the above workshop. NAME ______________________________________________________ ORGANIZATION ______________________________________________ POSITION __________________________________________________ ADDRESS FOR CORRESPONDENCE ____________________________________________________________ ____________________________________________________________ ____________________________________________________________ TEL. ____________ FAX _____________ E-MAIL _________________ Fees payable in advance: I enclose a check for $__________ US Please make your check payable to Hypercube, Inc. Please invoice me: Purchase Order Number __________________ VISA Card No: ____________________________ Exp. Date: _________ Cardholder: ________________________________ SIGNATURE ______________________ DATE ___________________ *Cancellation: If a participant cancels on or before October 27 (a week before the workshop), 50% of the workshop fee will be refunded. There will be no refunds for cancellations received after October 27, 1995. ___________________________________________________________________ Dr. Dragan Lj. Vuckovic phone: (519) 725-4040 International Marketing Manager fax: (519) 725-5193 Hypercube, Inc. e-mail: vuckovic@hyper.com 419 Phillip Street URL: http://www.hyper.com Waterloo, Ontario Canada, N2L 3X2 From jkl@ccl.net Fri Sep 22 22:18:50 1995 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.6.10/950822.1) id WAA25623; Fri, 22 Sep 1995 22:04:14 -0400 Received: from secyt.secyt.gov.ar for jmolina@ciunsa.edu.ar by bedrock.ccl.net (8.6.10/950822.1) id WAA04790; Fri, 22 Sep 1995 22:04:09 -0400 Received: by secyt.gov.ar with UUCP id <34865>; Fri, 22 Sep 1995 22:33:13 -0300 From: jmolina@ciunsa.edu.ar To: chemistry@ccl.net Subject: X-Rays Content-Length: 449 Content-Type: text Message-Id: <95Sep22.223313arg.34865@secyt.gov.ar> Date: Fri, 22 Sep 1995 20:46:19 -0300 Hi, I would like to recieve any references about computer programmes dealing with X RAys data interpretation for structure determination. Thanks for your attention. Jose Molina e-mail: jmolina\@ciunsa.edu.ar ===================================================== Universidad Nacional de Salta Calle Buenos Aires 177 4400 Salta - ARGENTINA