From adit@extreme.chem.rpi.edu Wed Feb 15 08:39:58 1995 Received: from rpi.edu for adit@extreme.chem.rpi.edu by www.ccl.net (8.6.9/930601.1506) id HAA04175; Wed, 15 Feb 1995 07:54:43 -0500 Received: from quant.chem.rpi.edu by rpi.edu (4.1/SMHUB41); id AA19408; Wed, 15 Feb 95 07:54:41 EST for chemistry@ccl.net Received: from extreme.chem.rpi.edu by quant.chem.rpi.edu (4.1/ST26); id AA01805 for chemistry@ccl.net; Wed, 15 Feb 95 07:52:11 EST Received: by extreme.chem.rpi.edu (920330.SGI/921111.SGI.AUTO) for @quant.chem.rpi.edu:chemistry@ccl.net id AA08963; Wed, 15 Feb 95 07:53:35 -0500 Date: Wed, 15 Feb 95 07:53:35 -0500 From: adit@extreme.chem.rpi.edu (Adi Treasurywala) Message-Id: <9502151253.AA08963@extreme.chem.rpi.edu> To: chemistry@ccl.net Subject: Lists of Compound Vendors. Folks, I am interested in compiling a list of all of the small companies with collections of organic compounds for sale. These are cropping up quite rapidly and I for one find it very hard to keep track of which ones are out there. Since it usually falls to the computational chemist (don't ask me why) to make some selection and recommendation of purchases etc. I thought that this list would be a good place to ask the question and to post a summary if there was sufficient interest. Please send all replies to me directly (including the flames) so as to conserve the bandwidth. I will attempt to (really) summarize if there is interest. Adi T. From YQIN@aardvark.ucs.uoknor.edu Wed Feb 15 10:45:21 1995 Received: from aardvark.ucs.uoknor.edu for YQIN@aardvark.ucs.uoknor.edu by www.ccl.net (8.6.9/930601.1506) id KAA06614; Wed, 15 Feb 1995 10:37:28 -0500 From: Received: from aardvark.ucs.uoknor.edu by aardvark.ucs.uoknor.edu (PMDF V4.3-13 #7521) id <01HN2NWO9MIO003QBN@aardvark.ucs.uoknor.edu>; Wed, 15 Feb 1995 09:38:43 -0600 (CST) Date: Wed, 15 Feb 1995 09:38:43 -0600 (CST) Subject: how to get a grid of points from g92/dft? To: chemistry@ccl.net Message-id: <01HN2NWOAP3M003QBN@aardvark.ucs.uoknor.edu> 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 Dear netter: I am having some difficulties in generating a grid of points to plot total electron density by using g92/dft. I followed the menu to write the following lines Cube=Spin output_file_name Iflag iflag x0 y0 z0 N1 x1 y1 z1 N2 x2 y2 z2 N3 x3 y3 z3 into my input file and I got error message. So I tried to put "Cube= ....." in the other positions of my input file, and none of trials seem to work. Can somebody there give me some pointers, or help, I would be appreciate it very much. Thank you all in advance for your help. With my best regards yue qin my email adreess yqin@aardvark.ucs.uoknor.edu ps: I also included the input file which I actually got caught. $RunGauss %chk=h2o #p uhf/3-21G* Density=Chk Guess=(Read,Only) geom=check Cube=Total h2o_spin.dat -10 00.000000 -3.000000 02.0 006 00.000000 01.000000 01.0 030 01.000000 01.000000 01.0 000 00.000000 00.000000 00.0 H2O UHF/3-21G* geom opt 0 1 From mccarthy@convx1.ccit.arizona.edu Wed Feb 15 12:39:58 1995 Received: from Arizona.EDU for mccarthy@convx1.ccit.arizona.edu by www.ccl.net (8.6.9/930601.1506) id MAA08856; Wed, 15 Feb 1995 12:25:00 -0500 Received: from convx1.ccit.arizona.edu by Arizona.EDU (PMDF V4.3-10 #2381) id <01HN2PO7ZFW08Y5LPE@Arizona.EDU>; Wed, 15 Feb 1995 10:24:31 -0700 (MST) Received: from localhost by convx1.ccit.arizona.edu; Wed, 15 Feb 1995 10:23:19 -0700 Date: Wed, 15 Feb 1995 10:23:19 -0700 From: mccarthy@convx1.ccit.arizona.edu (William Mccarthy) Subject: Re: CCL:how to get a grid of points from g92/dft? To: YQIN@aardvark.ucs.uoknor.edu, chemistry@ccl.net Message-id: <199502151723.KAA08625@convx1.ccit.arizona.edu> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT I once encountered the same misunderstanding, and Fox helped me out. The output filename, and cube dimensions should be placed one line below the charge and multiplicity. Best regards, Will McCarthy From miquel@nepal.udg.es Wed Feb 15 14:39:58 1995 Received: from nepal.udg.es for miquel@nepal.udg.es by www.ccl.net (8.6.9/930601.1506) id NAA10448; Wed, 15 Feb 1995 13:44:55 -0500 Received: by nepal.udg.es (AIX 3.2/UCB 5.64/4.03) id AA19754; Wed, 15 Feb 1995 19:37:34 +0100 Date: Wed, 15 Feb 1995 19:37:34 +0100 From: miquel@nepal.udg.es (Miquel Sol…) Message-Id: <9502151837.AA19754@nepal.udg.es> To: chemistry@ccl.net Subject: Bader analysis of CO Dear Netters, An electronic analysis of the CO and LiF systems using the generalized density from a QCISD/6-311++G** wavefunction yields a value for the laplacian of the density of 0.8328 au for CO and 0.7389 au for LiF. Could this mean, from a Bader analysis point of view, that CO is more ionic than LiF !!?? Shoud the positive value of the laplacian (charge depletion) mean that the C-O bond in CO molecule is ionic?. If there is enough interest, I shall summarize the responses that I get on the net. Thanks in advance, Miquel Sola Institut de Quimica Computacional Universitat de Girona Voice: +34.72.41.83.62 FAX: +34.72.41.83.61 World Wide Web: http://stark.udg.es e-mail: miquel@nepal.udg.es miquel@stark.udg.es From jkong@is.dal.ca Wed Feb 15 15:39:58 1995 Received: from is.dal.ca for jkong@is.dal.ca by www.ccl.net (8.6.9/930601.1506) id OAA11372; Wed, 15 Feb 1995 14:48:17 -0500 Received: by is.dal.ca (AIX 3.2/UCB 5.64/4.03) id AA93527; Wed, 15 Feb 1995 15:47:48 -0400 Date: Wed, 15 Feb 1995 15:47:48 -0400 (AST) From: Jing Kong Subject: ACES2 question To: CCL Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, For some reason, I can't get CCSD run with ACES2. Here is the error message: Could not load program xvprops Symbol #NREAD in bsh is undefined Error was: Exec format error Would you please help me out? Thanks! Regards, Jing From dimitris@3dp.com Wed Feb 15 15:40:08 1995 Received: from boris.3dp.com for dimitris@3dp.com by www.ccl.net (8.6.9/930601.1506) id PAA12228; Wed, 15 Feb 1995 15:29:52 -0500 Received: from europa.3dp.com by boris.3dp.com via SMTP (931110.SGI/930416.SGI) for chemistry@ccl.net id AA06268; Wed, 15 Feb 95 16:05:50 -0500 Received: by europa.3dp.com (931110.SGI) id AA06325; Wed, 15 Feb 95 16:17:43 -0500 From: "Dimitris Agrafiotis" Message-Id: <9502151617.ZM6323@europa.3dp.com> Date: Wed, 15 Feb 1995 16:17:43 -0500 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Need software to 'beautify' 2D chemical graphs Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Are there any software packages that can take as input a connection table and produce a 'regular' (i.e. aesthetically pleasing) 2D chemical graph which can be EXPORTED to third party applications via a standard 2D coordinate file? The term 'regular' refers to graphs with standard bond lengths and angles, ring geometries etc. In other words, I am looking for algorithms that produce a publication-quality 2D representation of a molecule which is consistent with standard chemical drawing conventions. A few comments on the degree of sophistication of those programs would also be useful. I know from my LHASA days that this is NOT a trivial problem, particularly if you are dealing with complex fused/bridged systems. Thanks for your help. -- Dimitris K. Agrafiotis, PhD | e-mail: dimitris@3dp.com 3-Dimensional Pharmaceuticals, Inc. | tel: (215) 222-8950 3700 Market Street | fax: (215) 222-8960 Philadelphia, PA 19104 From JSMCM@jazz.ucc.uno.edu Wed Feb 15 15:40:18 1995 Received: from jazz.ucc.uno.edu for JSMCM@jazz.ucc.uno.edu by www.ccl.net (8.6.9/930601.1506) id PAA11906; Wed, 15 Feb 1995 15:11:00 -0500 Received: from jazz.ucc.uno.edu by jazz.ucc.uno.edu (PMDF #2820 ) id <01HN2XFXA3GW8ZSKBQ@jazz.ucc.uno.edu>; Wed, 15 Feb 1995 14:10:28 CST Date: 15 Feb 1995 14:10:28 -0600 (CST) From: JORGE Subject: Burning Surface To: CHEMISTRY@ccl.net Message-id: <01HN2XFXA3GY8ZSKBQ@jazz.ucc.uno.edu> X-VMS-To: IN%"CHEMISTRY@ccl.net" X-VMS-Cc: JSMCM MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear CCL's readers: I have an urgent need to get information related to the modeling of a burning surface. One possible interest is how to model the creation of gases from the reacting surface, based on the fuel and oxidizers embedded in the surface. There is an interesting article on the recent JPC (page 1384) where it refers very shortly to several models and descriptions by Summerfield et al. Beckstead, Deer, and Price Ben-Reuven et al. Cohen et al. Ermolin et al. Hatch Williams et al. CHEMKIN-based model of Melius Merzhanov Strunin and Manelis Li et al, and Huang et al. If you have information on practical computational models or codes based on the above or any other please contact me. If this is not clear, I can give you additional information since I am making this request the shortest possible. I would appreciate any pointer or hint on the subject and I will be glad to exchange ideas on the subject. I will prepare a summary if interest arise. With best regards Dr. Jorge M. Seminario Department of Chemistry University of New Orleans New Orleans, LA70148 Phone 504-286-7216 Fax 504-286-6860 email jsmcm@uno.edu From desmarai@ERE.UMontreal.CA Wed Feb 15 16:42:30 1995 Received: from condor.CC.UMontreal.CA for desmarai@ERE.UMontreal.CA by www.ccl.net (8.6.9/930601.1506) id PAA13092; Wed, 15 Feb 1995 15:57:37 -0500 Received: from eole.ERE.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA29058 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Wed, 15 Feb 1995 15:55:36 -0500 Received: from tornade.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (940406.SGI/5.17) id AA06983; Wed, 15 Feb 95 15:55:35 -0500 Received: by tornade.ERE.UMontreal.CA (940406.SGI/5.17) id AA22058; Wed, 15 Feb 95 15:55:33 -0500 From: desmarai@ERE.UMontreal.CA (Desmarais Normand) Message-Id: <9502152055.AA22058@tornade.ERE.UMontreal.CA> Subject: Q: CI and exchange integrals? To: CHEMISTRY@ccl.net (Comp.Chem.List Group) Date: Wed, 15 Feb 1995 15:55:31 -0500 (EST) X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 835 Hello, I'm looking for some conceptual discussions on the exchange integral at the CI level or any talk on the bielectronic CI correlation contributions. Any references or ideas? Furthermore: were could I find explicit formulas for the first and second order CI reduced density matrix over the AOs? - VERY IMPORTANT! ...and maybe an efficient algoritm, - COULD BE IMPORTANT! and (why not) code in Fortran or C or even C++. - WHY NOT? Please send your reply to me directly, I will sumarize for the list. Thank you for your time and attention! Normand D. -- o-----------------------------------o [ Normand Desmarais ] [ desmarai@tornade.ere.umontreal.ca ] [ desmarai@chims1.chimcn.umontreal.ca ] o-----------------------------------o From lwalsh@aries.scs.uiuc.edu Wed Feb 15 17:39:56 1995 Received: from argus.cso.uiuc.edu for lwalsh@aries.scs.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id RAA14817; Wed, 15 Feb 1995 17:01:26 -0500 Received: from aries.scs.uiuc.edu (aries.scs.uiuc.edu [128.174.90.55]) by argus.cso.uiuc.edu (8.6.9/8.6.9) with SMTP id QAA52900 for <@argus.cso.uiuc.edu:chemistry@ccl.net>; Wed, 15 Feb 1995 16:01:18 -0600 Received: by aries.scs.uiuc.edu (931110.SGI/930416.SGI) for @argus.cso.uiuc.edu:chemistry@ccl.net id AA19646; Wed, 15 Feb 95 16:01:17 -0600 Date: Wed, 15 Feb 1995 16:01:17 -0600 (CST) From: Laura Walsh Subject: FLEXlm To: Computational Chemistry List Server Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII We use the MSI packages Quanta/CHARMm and Cerius2, which are managed by the license manager program FLEXlm. I would like to know if anyone has written a script to analyze the license log for statistics, such as maximum number of users, usages of each package, and/or accounting information for computers and users. It shouldn't be too hard to write, but I sure would like to avoid doing so if it is already available somewhere. Thanks. Laura Laura Lynn Walsh, School of Chemical Sciences Computer Center, Box 66-1, 152 Noyes Lab, 505 South Mathews Ave., University of Illinois, Urbana, IL 61801-3364 lwalsh@aries.scs.uiuc.edu (217) 244-0560