From JKONG@ac.dal.ca Fri Apr 1 08:03:36 1994 Received: from SYSWRK.UCIS.DAL.CA for JKONG@ac.dal.ca by www.ccl.net (8.6.4/930601.1506) id VAA18233; Thu, 31 Mar 1994 21:53:03 -0500 Received: from AC.Dal.Ca by SYSWRK.UCIS.DAL.CA (PMDF V4.2-14 #2545) id <01HAN0A23H0G004J6N@SYSWRK.UCIS.DAL.CA>; Thu, 31 Mar 1994 22:52:46 -0400 Received: from AC.DAL.CA by AC.DAL.CA (PMDF V4.2-14 #2545) id <01HAN06UKNMC00A6EE@AC.DAL.CA>; Thu, 31 Mar 1994 22:52:33 -0400 Date: Thu, 31 Mar 1994 22:52:33 -0400 From: JING KONG Subject: Re: CCL:Request for a code for Stone's distributed multipole analysis To: rjaeger@marvin.chem.utoronto.ca Cc: chemistry@ccl.net Message-id: <01HAN06UKNME00A6EE@AC.DAL.CA> X-VMS-To: IN%"rjaeger@marvin.chem.utoronto.ca" X-VMS-Cc: IN%"chemistry@ccl.net",JKONG MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, I have a code which is just what you want: deriving atomic multipole moments by cummulatively fitting molecular electrostatic potentials. I have a paper on this subject: "The effect of atomic multipole moments obtained by the potential dericed method on hydrogen bonding", Int. J. Quant. Chem., Vol.46, 239(1993). I have the source code at hand. It is very easy to use and I don't think you need to do anything more than compiling. If you want to try, drop me a line. Best regards, Jing Kong Dalhousie Canada From J0LIU001@ULKYVX.LOUISVILLE.EDU Fri Apr 1 12:03:13 1994 Received: from ulkyvx.louisville.edu for J0LIU001@ULKYVX.LOUISVILLE.EDU by www.ccl.net (8.6.4/930601.1506) id LAA23725; Fri, 1 Apr 1994 11:29:10 -0500 Received: from ULKYVX.LOUISVILLE.EDU by ULKYVX.LOUISVILLE.EDU (PMDF V4.2-11 #6403) id <01HANQI2N27K9AQSH6@ULKYVX.LOUISVILLE.EDU>; Fri, 1 Apr 1994 11:27:06 EST Date: Fri, 01 Apr 1994 11:27:06 -0500 (EST) From: LIU JIANLING Subject: www,mosaic,http To: chemistry@ccl.net Message-id: <01HANQI2NV5E9AQSH6@ULKYVX.LOUISVILLE.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT hello netters : can some computer guru teach me what is WWW,MOSAIC,HTTP ? And how to have access to www, http ? HAPPY EASTER TO YOU ALL ! From o.casher@ic.ac.uk Fri Apr 1 14:03:13 1994 Received: from punch.ic.ac.uk for o.casher@ic.ac.uk by www.ccl.net (8.6.4/930601.1506) id NAA24870; Fri, 1 Apr 1994 13:26:29 -0500 From: Received: from sg1.cc.ic.ac.uk by punch.ic.ac.uk with SMTP (PP) id <13417-0@punch.ic.ac.uk>; Fri, 1 Apr 1994 19:26:04 +0100 Received: by cscmgb.cc.ic.ac.uk (920330.SGI/4.0) id AA05408; Fri, 1 Apr 94 19:25:51 +0100 Message-Id: <9404011825.AA05408@cscmgb.cc.ic.ac.uk> Subject: Re: CCL:Using SGI's IRIS Explorer in Computational Chemistry To: JEREMYW@num-alg-grp.co.uk (JEREMY WALTON) Date: Fri, 1 Apr 94 19:25:51 bst Cc: CHEMISTRY@ccl.net In-Reply-To: <6979.9403311019@nags2.nag.co.uk>; from "JEREMY WALTON" at Mar 31, 94 11:18 am > > >> I would suggest that AVS and its Molecule Data Type are much better > >> for chemistry, since the data type was an integral part of the initial > >> design of AVS. It is very flexible and as such there are many ways in which > >> data can be stored in its various components, which are hierarchical lists. > >> I have a nine+ page description of how the MDT is structured if anyone is > >> interested (at least, how it is structured and used in the Chemistry Viewer). > >> In general, the MDT is an organized collection of atom-based substructure > >> and quantum chemical information. > > > One problem that some users have had with the pyramid datatype is its > complexity - partly because it was designed so that the same heirarchical > structure can be used to store both molecular data and unstructured grids. > However, once mastered, the molecular pyramid can indeed be used powerfully - > e.g. the EyeChem suite of chemistry modules developed by Omer Casher and his > colleagues, which are part of version 2.2 of IRIS Explorer. Malcolm and I > have been having (somewhat fitful) exchanges on ways in which this can be > improved, possibly by making use of IRIS Explorer's functionality for creating > user-defined types. Either way, it'd be nice to hear more about the AVS MDT, > so if there was any more information which could be shared with the group, I'm > sure I'm not the only one who'd be interested. > Joe Leonard is an expert on the AVS Molecule Data Type. I wrote most of the EyeChem modules with Explorer V1.0 which, unlike the current release, did not allow users to construct their own data types. I therefore had no choice but to use it's "Chemistry Pyramid" data type which, in my opinion, is user-unfriendly and inadequate. For a while, I was working on a better molecule data type in conjuction with a few new modules. I have since abandoned the project due to a lack of interest. The EyeChem modules are now available with Explorer on the Irix 5.2 CD. Omer -- Omer Casher (P.G.) o.casher@ic.ac.uk Molecular Modelling Laboratory Or +44 71-589-5111 (ex 4206 or 4238 ) Imperial College, London From davis@nod.bms.com Fri Apr 1 16:03:24 1994 Received: from CLIFF.BMS.COM for davis@nod.bms.com by www.ccl.net (8.6.4/930601.1506) id PAA26896; Fri, 1 Apr 1994 15:59:59 -0500 Received: from nod (nod.bms.com) by cliff.bms.com (PMDF #2529 ) id <01HAO06QZBGG000IAR@cliff.bms.com>; Fri, 1 Apr 1994 16:00:55 EST Received: by nod (920330.SGI/920502.SGI) for @cliff.bms.com:omer@maw.chem.mcgill.ca id AA22758; Fri, 1 Apr 94 15:57:55 -0500 Date: 01 Apr 1994 15:57:55 -0500 From: davis@nod.bms.com (Malcolm Davis) Subject: IRIS Explorer data type discussion To: chemistry@ccl.net Message-id: <9404012057.AA22758@nod> X-Envelope-to: chemistry@ccl.net Content-transfer-encoding: 7BIT I have posted my proposal for a new IRIS Explorer chemistry data type to comp.graphics.explorer to serve as a starting point for a data type discussion. If you are interested in participating, please join us there. Also let me note (in response to a couple messages I received) that being able to handle the data in IRIS Explorer is not the problem. Even without the user data type support that was implemented in version 2, it is not difficult to get any chemical data into Explorer. The problem is that there are many ways to do this. To limit the fragmentation of development effort, however, it would be nice to have an improved standard data type. Malcolm -- Malcolm E. Davis USMail: Macromolecular Modeling Bristol-Myers Squibb P.O.Box 4000 Princeton, NJ 08543-4000 Email : davis@nod.bms.com Phone : 609-252-4324 FAX : 609-252-6030 Office: LV H.3812 From bulldawg@oroites.ccqc.uga.edu Fri Apr 1 20:03:17 1994 Received: from xerxes.ccqc.uga.edu for bulldawg@oroites.ccqc.uga.edu by www.ccl.net (8.6.4/930601.1506) id TAA28105; Fri, 1 Apr 1994 19:09:19 -0500 Received: from oroites.ccqc.uga.edu by xerxes.ccqc.uga.edu (AIX 3.1/UCB 5.61/4.03) id AA22481; Fri, 1 Apr 94 19:09:13 -0500 Received: by oroites.ccqc.uga.edu (AIX 3.2/UCB 5.64/4.03) id AA21990; Fri, 1 Apr 1994 19:09:16 -0500 From: bulldawg@oroites.ccqc.uga.edu (Russ Thomas) Message-Id: <9404020009.AA21990@oroites.ccqc.uga.edu> Subject: info on g orbitals and higher angular momentum orbitals To: chemistry@ccl.net Date: Fri, 1 Apr 1994 19:09:16 -0500 (EST) X-Mailer: ELM [version 2.4 PL20] Content-Type: text Content-Length: 1832 Hi Netters, After spending a good bit of an afternoon trying to find an article that had pictures of g-functions in it, I only found one reference: "Order out of Chaos: Shapes of Hydrogen Orbitals" by G. L. Breneman in J. Chem. Ed., Vol. 65, p.31 (1988). This is a pretty good article, but the pictures are of very poor quality once I photocopy the article. Can anyone recommend any other articles or even books that have nice looking pictures of g-functions. I would also be interested in any pictures of orbitals with higher angular momentum than 'g' or about any studies conerning studies of these orbitals. If you send me e-mail directly I will post a summary here. Also, I would like to ask a question about the nomenclature of higher angular momentum orbitals. I have found one text that says the orbitals go as such: s p d f g h i k .... where they claim that j is omitted ( This is in Levine's "Quantum Chemistry"). I have also found another text ( Atkin's "Quanta") that says 'i' is omitted instead of 'j' ( he explains that some languages' alphabets do not differentiate between the two letters so this is why both letters are not used). I assume that there are several groups who advocate use of one or the other, and that both are commonly used. I have seen papers where 'i' functions have been used in the basis set (Almlof's study of the dissociation energy of N2 comes to mind and I know that I have seen others). Can anyone shed any light on this discrepancy, or even just give their opinion. Thanks in advance, Russ -- Russ Thomas Center for Computational Quantum Chemistry University of Georgia, Athens, Georgia 30602-2556 bulldawg@xerxes.ccqc.uga.edu : Phone (706) 542-7747 : FAX (706) 542-0406