From CTARG@Levels.UniSA.Edu.Au Thu May 5 03:22:49 1994 Received: from Levels.UniSA.Edu.Au for CTARG@Levels.UniSA.Edu.Au by www.ccl.net (8.6.4/930601.1506) id CAA02324; Thu, 5 May 1994 02:46:39 -0400 From: Received: from Levels.UniSA.Edu.Au by Levels.UniSA.Edu.Au (PMDF V4.2-15 #6043) id <01HBZIMD1LZK8WYAA4@Levels.UniSA.Edu.Au>; Thu, 5 May 1994 16:16:16 +0930 Date: Thu, 05 May 1994 16:16:16 +0930 Subject: format conversion To: chemistry@ccl.net Message-id: <01HBZIMD37UQ8WYAA4@Levels.UniSA.Edu.Au> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi netters, 5/5/95 I have a program that will do molecular modelling of transition metal complexes unfortunately its input is in Hypechem format and so is its output. Does anybody (a) know what this format is?. I have a horrible suspicion that it is in binary or (b) have a file format conversion program that will deal with Hyperchem formats. Thanks for your help Andrea From michele@celeborn.ciam.unibo.it Thu May 5 11:26:39 1994 Received: from celeborn.ciam.unibo.it for michele@celeborn.ciam.unibo.it by www.ccl.net (8.6.4/930601.1506) id LAA06779; Thu, 5 May 1994 11:19:35 -0400 From: Received: by celeborn.ciam.unibo.it (AIX 3.2/UCB 5.64/4.03) id AA10105; Thu, 5 May 1994 16:16:22 +0100 Date: Thu, 5 May 1994 16:16:22 +0100 Message-Id: <9405051516.AA10105@celeborn.ciam.unibo.it> To: chemistry@ccl.net Subject: Electronic States in Ni(0) Hi Netters !! Can you supply recent references (both theoretical and experimental) about foundamental and excited states in Ni(0) singlet and triplet? I'm expecially interested in the nature of the foundamental state and energy gaps between foundamental state and the lowest excited states. Many thanks in advance Michele Michele Calcinari Istituto Chimico G. Ciamician via Selmi,2 40126 BOLOGNA ITALIA e-mail: michele@celeborn.ciam.unibo.it From jamejias@obelix.cica.es Thu May 5 12:22:49 1994 Received: from obelix.cica.es for jamejias@obelix.cica.es by www.ccl.net (8.6.4/930601.1506) id LAA08717; Thu, 5 May 1994 11:39:57 -0400 From: Date: Thu, 5 May 94 17:33:55 +0200 Received: by obelix.cica.es (5.64/X1.00) id AA24287; Thu, 5 May 94 17:33:55 +0200 Message-Id: <9405051533.AA24287@obelix.cica.es> To: CHEMISTRY@ccl.net Subject: Solid State Physics books? Dear netters. Can somebody recommend me some good books about solid state physics? I am specially interested in Quantum Chemical calculations on magnetism and superconductivity in ionic solids. I shall summarise to the net if there is enough interest. Thanks in advance. Jose Antonio Mejias Romero Departamento de Quimica Fisica Facultad de Quimica, Universidad de Sevilla E-41012 Sevilla Spain. e-mail: jamejias@obelix.cica.es From EWING@jcvaxa.jcu.edu Thu May 5 12:36:07 1994 Received: from jcvaxa for EWING@jcvaxa.jcu.edu by www.ccl.net (8.6.4/930601.1506) id MAA09902; Thu, 5 May 1994 12:02:33 -0400 Received: from jcvaxa.jcu.edu by jcvaxa.jcu.edu (PMDF V4.3-7 #6158) id <01HBZ9QWWOTC8WWUY6@jcvaxa.jcu.edu>; Thu, 5 May 1994 12:03:28 EST Date: Thu, 05 May 1994 12:03:28 -0500 (EST) From: "DAVID W. EWING (216) 397-4742" Subject: 1994 Morley Medal Symposium, Cleveland ACS To: chemistry@ccl.net Message-id: <01HBZ9QWYKC28WWUY6@jcvaxa.jcu.edu> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: EWING MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT 1994 Morley Medal Symposium Cleveland Section American Chemical Society Honoring Professor Douglas C. Neckers, 1994 Morley Medalist Wednesday, May 18, 1994 John Carroll University, Room 256 Science Center 1:25 Welcoming Remarks Dr. Nick Baumgartner, Dean, College of Arts & Sciences, John Carroll University Dr. David Ewing, Symposium Chairman 1:30 "Spectroscopy and Conformation of Retinal Models" Dr. John Cable, Department of Chemistry, Bowling Green State Univeristy 2:30 "Obedient Holograms Generated by Photopolymerization of Liquid Crystals" Dr. Michael Sponsler, Department of Chemistry, Syracuse University 3:30 BREAK 3:45 "Does Chemistry or Physics Control the Reactions of Biradicals?" Dr. Peter Wagner, Department of Chemistry, Michigan State University 4:45 MORLEY MEDAL ADDRESS "From Kansas Sunshine to Three-Dimensional Imaging: The Photosciences from Eisenhower to Clinton" Dr. Douglas C. Neckers, 1994 Morley Medalist McMaster Distinguished Professor, Bowling Green State University 6:00 Social Hour, Faculty Lounge, Administration Building 7:00 Dinner, Faculty Dining Room, Student Activities Center For reservations call (216) 397-4241 by noon Fri., May 13 $18.00 (Students $8.00) 8:00 Presentation of the Morley Medal Dr. Mary Zeller, Chairman, Cleveland Section ACS 8:15 "What Is This Guy Called Doug Neckers?" Dr. George Hammond, Visiting Distinguished Professor, Bowling Green State Univeristy for more information contact David Ewing (216) 397-4742 ewing@jcvaxa.jcu.edu From #stewart@fujitsuI.fai.com Thu May 5 13:23:08 1994 Received: from mail.barrnet.net for #stewart@fujitsuI.fai.com by www.ccl.net (8.6.4/930601.1506) id MAA10386; Thu, 5 May 1994 12:29:07 -0400 Received: from fujitsu1.fai.com by mail.barrnet.net (5.67/1.37) id AA18151; Thu, 5 May 94 09:28:56 -0700 Received: by fujitsuI.fai.com (4.1/SMI-4.1) id AA05263; Thu, 5 May 94 09:28:21 PDT Date: Thu, 5 May 94 09:28:21 PDT From: #stewart@fai.com (Dr. James Stewart) Message-Id: <9405051628.AA05263@fujitsuI.fai.com> To: chemistry@ccl.net Subject: Symmetry and Stationary Points Apropos the recent discussion on symmetry and stationary points: With the exception of Jahn-Teller systems, if the symmetry of the wavefunction is the same as that of the nuclear coordinates, then, for an appropriate set of coordinates, there will always exist a stationary point. That is easy to prove from symmetry theory. Jahn-Teller systems are special - for such systems there cannot be a stationary point, and a distorting force will exist which will lower the symmetry. If a center of symmetry exists, that will be preserved under the distortion. Of more interest are systems for which the wavefunction does NOT have the symmetry of the nuclear coordinates, particularly in low-symmetry systems (to avoid confusion due to Jahn-Teller considerations). An example of such a system is fluoroethylene, forced into a twisted Cs symmetry (the plane of the CH2 being perpendicular to that of the CHF). If the symmetry of the wavefunction is forced to be Cs, then the energy of the system will be much higher than if the wavefunction is unconstrained. Conventionally, by a self-consistent field, we mean that the electronic energy is an irreducible minimum. Given this, it follows that the forces due to the electronic structure at self-consistency will not reflect Cs symmetry (Obviously they will be C1). In that case, there cannot exist a stationary point in the Cs symmetry. This does not invalidate the Jahn-Teller effect. It is only a logical extension. To see how, consider a Jahn-Teller system such as singlet D2d ethylene. Under the Jahn-Teller theorem, a distortion of the wave-function from D2d symmetry lower the energy. The extension consists of simply making the minimal disturbance to the system so as to destroy the high symmetry, but not enough to affect the energetics too much. In such a case (C2H3F being an example), the distorting force will still exist. Jimmy Stewart From cmao771@charon.chpc.utexas.edu Thu May 5 15:24:04 1994 Received: from chpc.utexas.edu for cmao771@charon.chpc.utexas.edu by www.ccl.net (8.6.4/930601.1506) id OAA12236; Thu, 5 May 1994 14:58:08 -0400 Received: from charon.chpc.utexas.edu by chpc.utexas.edu (5.0/SMI-SVR4) id AA29908; Thu, 5 May 1994 13:57:54 +0600 Received: by charon.chpc.utexas.edu (5.61/SMI-3.2) id AA10011; Thu, 5 May 94 13:57:54 -0500 From: cmao771@charon.chpc.utexas.edu (Bersuker) Message-Id: <9405051857.AA10011@charon.chpc.utexas.edu> Subject: Re: CCL:Symmetry and Stationary Points To: #stewart@fai.com (Dr. James Stewart) Date: Thu, 5 May 94 13:57:53 CDT Cc: chemistry@ccl.net (Computational Chemistry List) In-Reply-To: <9405051628.AA05263@fujitsuI.fai.com>; from "Dr. James Stewart" at May 5, 94 9:28 am X-Mailer: ELM [version 2.3 PL11] content-length: 858 Dear Dr. Stewart: It is somewhat strange to read your message about stationary points and the Jahn-Teller effect, as if the problem has not been studied for many years by many authors and several books were not published. You may not be aware of all these publications and, apparently you are not alone; this is why I refer you to the book of R.Englman and to my book with V.Polinger (Springer, N.Y., 1989) where this and many other related problems are considered in detail. Regards, Isaac-- * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * Isaac B. Bersuker | E-mail: Dept. of Chemistry | cmao771@charon.chpc.utexas.edu Univeristy of Texas at Austin | Vox: (512) 471-4671 Austin, TX 78712 | Fax: (512) 471-8696 * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * From slee@hyper.hyper.com Thu May 5 15:32:45 1994 Received: from seraph.uunet.ca for slee@hyper.hyper.com by www.ccl.net (8.6.4/930601.1506) id OAA11902; Thu, 5 May 1994 14:38:31 -0400 Received: from hyper by mail.uunet.ca with UUCP id <92641-3>; Thu, 5 May 1994 14:38:06 -0400 Received: by hyper.hyper.com.hyper.com (931110.SGI/890607.SGI) (for ccl.net!chemistry) id AA27403; Thu, 5 May 94 14:43:02 -0400 From: slee@hyper.hyper.com (Thomas Slee) Message-Id: <9405051843.AA27403@hyper.hyper.com.hyper.com> Subject: Re: Format Conversion To: chemistry@ccl.net Date: Thu, 5 May 1994 14:43:01 -0400 In-Reply-To: <01HBZIMD37UQ8WYAA4@Levels.UniSA.Edu.Au>; from "CTARG@Levels.UniSA.Edu.Au" at May 5, 94 2:46 am X-Mailer: ELM [version 2.3 PL9] CTARG@Levels.UniSA.Edu.Au writes... | | Hi netters, 5/5/95 | I have a program that will do molecular modelling of transition | metal complexes unfortunately its input is in Hypechem format and so is its | output. Does anybody (a) know what this format is?. I have a horrible | suspicion that it is in binary or (b) have a file format conversion program | that will deal with Hyperchem formats. | | Thanks for your help | | Andrea The HyperChem INput file format (HIN) is not binary: it is a plain old text file. It's not very complicated in essence, although the user can add plenty of information into the file. Hypercube is happy to make a description of the HIN file format available to anybody, upon request. E-Mail to info@hyper.com for details. Tom Slee -- Tom Slee, Hypercube Inc., 419 Phillip St., Waterloo, Ont., Canada, N2L 3X2 E-Mail: slee@hyper.com, Tel. (519)725-4040, Fax. (519)725-5193.