From mark@crystal.uwa.edu.au Wed Mar 31 06:24:26 1993 From: mark@crystal.uwa.edu.au (Mark C Favas) Message-Id: <9303310716.AA22817@largo.crystal.uwa.edu.au> Subject: no subject (file transmission) To: chemistry@ccl.net Date: Wed, 31 Mar 93 15:16:21 WST A copy of Henry Rzepa's query on SMD was handed to me the day after I returned >from a workshop on the future development of SMD. The workshop followed on from the decision of the Chemical Structure Assn. (UK) to pass responsibility for this development to the International Union for Crystallography (IUCr) and to incorporate the SMD 5.0 data specifications (Barnard 1990 JCICS, 30, 81-96) into a STAR File data structure (Hall 1991 JCICS, 31, 326-333). This amalgamation provides for a universal data exchange mechanism with maximum extensibility. The STAR File approach has already been applied successfully in the development of the Crystallographic Information File (CIF -- Hall, Allen & Brown 1991 Acta Cryst., A47, 65-685) which is now used for all IUCr data archiving and publication activities. The CIF has also been adopted by the Cambridge Crystallographic Data Centre, the International Center for Diffraction Data and the Protein Data Bank for data entry purposes. The reformated SMD data will be referred to as the Molecular Information File (MIF). It will use the full STAR syntax (the CIF application uses only single loop structures and no save frames). MIF data specifications are well advanced and will be published this year. Trial examples based on the drafted definitions of core data items (initially only data used for simple chemical structure representations) have been incorporated into a MIF data dictionary in DDL format. These will be available in the near future via FTP for comment. Software has been developed for validating and accessing STAR data. CYCLOPS is a data "tag" validator written for CIF applications but will also work for MIF data. A new access tool, Star_Base, has been written in ANSI C for accessing STAR data files and this is currently undergoing beta testing. It should be available as public domain software in the middle of this year. Information on how to get access to test MIF definitions and software will be broadcast as soon as possible. ------ Em: syd@crystal.uwa.edu.au ,-_|\ Sydney R. Hall / \ Crystallography Centre Fx: +61 9 380 1118 --> *_,-._/ University of Western Australia Ph: +61 9 380 2725 v Nedlands 6009, AUSTRALIA From h8714031@hkuxa.hku.hk Wed Mar 31 08:24:18 1993 From: h8714031@hkuxa.hku.hk (Mok Kam Wah) Message-Id: <9303311258.AA20560@hkuxb.hku.hk> Subject: Symmetry of an Electronic State? To: chemistry@ccl.net (Computational Chemistry) Date: Wed, 31 Mar 93 20:58:53 WST Dear Sir, I am using GAMESS (USA version). I just perform calculation on a quartet state. The three unpair electrons occupied: del-x,del-y and a sig MO, i.e. (del)^2 (sig) configuration. What is the symmetry of the electronic state ? I have checked in Herzberg's book and it should be a quartet SIG state. But the program designate the state as 4-DEL! Is anyone have similiar problem? ( I think the program treat the degenerate del MO as independent del MO.) Is there any way to correct this? Thanks for your attention! -- K.W.Mok E-Mail: h8714031@hkuxa.hku.hk Dept. of Chem., University of Hong Kong. From oliphant@qtp.ufl.edu Wed Apr 3 03:30:25 1993 Date: Wed, 31 Mar 93 08:30:25 EST From: oliphant@qtp.ufl.edu Message-Id: <9303311330.AA06591@blue9.qtp.ufl.edu> To: CHEMISTRY@ccl.net Subject: aces2 address Hello net-friends We recently recieved a message from Dr Adamo in Italy indicating that the address aces2@qtp.ufl.edu was perhaps incorrect. The address is in fact correct, I recieved his request and have been trying to respond for some time. My e-mail messages keep coming back indicating his computer is down. I have recently sent a paper message so hopefully we can resolve this problem. Nevin Oliphant aces2@qtp.ufl.edu From oliphant@qtp.ufl.edu Wed Apr 3 03:32:21 1993 Date: Wed, 31 Mar 93 08:32:21 EST From: oliphant@qtp.ufl.edu Message-Id: <9303311332.AA24716@crunch.qtp.ufl.edu> To: CHEMISTRY@ccl.net Subject: aces2 address Hello net-friends We recently recieved a message from Dr Adamo in Italy indicating that the address aces2@qtp.ufl.edu was perhaps incorrect. The address is in fact correct, I recieved his request and have been trying to respond for some time. My e-mail messages keep coming back indicating his computer is down. I have recently sent a paper message so hopefully we can resolve this problem. Nevin Oliphant aces2@qtp.ufl.edu