From tank@pixie.udw.ac.za Tue Oct 15 05:15:05 1996 Received: from pixie.udw.ac.za for tank@pixie.udw.ac.za by www.ccl.net (8.8.0/950822.1) id FAA09756; Tue, 15 Oct 1996 05:06:40 -0400 (EDT) Received: by pixie.udw.ac.za (Smail3.1.28.1 #1) id m0vD5Pz-0003Q2C; Tue, 15 Oct 96 11:04 SST Date: Tue, 15 Oct 1996 11:04:07 +0200 (SST) From: Tankiso Tshehla X-Sender: tank@pixie To: chemistry@www.ccl.net Subject: gas-phase enthalpies.. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Cclers; I am looking for pointers to gas-phase enthapies of complexes of water with any small sized molecule e.g. water-methane, water-acetone, water formaldehyde etc... My search for such information has not been successfull for quite a long time. I will summaries response promptly for public good. Thanking all in advance Tankiso Tshehla From ccolo@mompou.iqs.url.es Tue Oct 15 08:14:56 1996 Received: from fletxa.iqs.url.es for ccolo@mompou.iqs.url.es by www.ccl.net (8.8.0/950822.1) id HAA10297; Tue, 15 Oct 1996 07:35:47 -0400 (EDT) Received: from mompou.iqs.url.es by fletxa.iqs.url.es (AIX 4.1/UCB 5.64/4.03) id AA33930; Tue, 15 Oct 1996 13:16:00 +0200 Date: Tue, 15 Oct 1996 13:03:51 +0100 (GDT) From: Carles Colominas To: chemistry@www.ccl.net Subject: Benchmarks Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, I would thank your comments on this topic: our group wants to buy a new workstation at SGI R1000 level to use mostly in Gaussian and AMBER calculations. I have also heard of Hewlet Packard PA8200 and some new equivalent machines from Digital. Is there someone aware of these machines capabilities? Thanks in advance, CC _______________________________________________________________________ Carles Colominas Dept. of Org. Chem. E-mail ccolo@mompou.iqs.url.es Institut Quimic de Sarria. TEL: (34-3)-203.89.00 Universitat Ramon Llull. FAX: (34-3)-205.62.66 Via Augusta 390. 08017-Barcelona. CATALONIA. _______________________________________________________________________ From Jeffrey.Gosper@brunel.ac.uk Tue Oct 15 09:14:57 1996 Received: from ceres.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.8.0/950822.1) id IAA10634; Tue, 15 Oct 1996 08:50:22 -0400 (EDT) Message-Id: <199610151250.IAA10634@www.ccl.net> Received: from chem-pc-18 (actually chem-pc-18.brunel.ac.uk) by ceres.brunel.ac.uk with SMTP (PP); Tue, 15 Oct 1996 13:49:04 +0100 Date: Tue, 15 Oct 96 13:49:01 0100 From: Jeffrey J Gosper Organization: Brunel University X-Mailer: Mozilla 1.22 (Windows; I; 16bit) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: GAMESS property calculations and visualization Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Dear computational chemists, I am currently developing a program, called Re_View3, which is able to (amoungst other things) display molecular orbitals. I am currently working on interfaces for MOPAC graph and G94 cube files (the latter has recently been a subject of interest amougst this list). I am now wondering whether the molecular property calculations that GAMESS can perform will provide data that can be visualized using Re_View3. Therefore, can anyone tell me whether GAMESS can output these molecular properties on a regular set of grid points surrounding a molecule (in a similar fashion to G94's cube)? Also I would welcome collaboration with someone who has experience in performing such calculations. So, if your interested in visualizing the molecular properties calculated by GAMESS, and fall into the above category, please contact me. Further information about Re_View, Re_View2, and Re_View3 see URL http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://http1.brunel.ac.uk:8080/~castjjg Re_View's Home page (A molecular display/animation/analysis program): http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From netsci@awod.com Tue Oct 15 11:14:59 1996 Received: from sumter.awod.com for netsci@awod.com by www.ccl.net (8.8.0/950822.1) id KAA11462; Tue, 15 Oct 1996 10:59:11 -0400 (EDT) Received: from [198.81.225.41] (chs0122.awod.com [198.81.225.41]) by sumter.awod.com (8.7.6/8.6.12) with SMTP id KAA29025; Tue, 15 Oct 1996 10:59:09 -0400 (EDT) X-Sender: arichon@awod.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 15 Oct 1996 11:05:08 +0100 To: chemistry@www.ccl.net From: netsci@awod.com (Network Science) Subject: October Issue of NetSci The focus article for the October issue of NetSci is "Mergers and Alliances within Computational Chemistry". NetSci can be read at http://www.awod.com/netsci/ From li@pink.incm.u-nancy.fr Tue Oct 15 12:14:59 1996 Received: from brown.incm.u-nancy.fr for li@pink.incm.u-nancy.fr by www.ccl.net (8.8.0/950822.1) id LAA11555; Tue, 15 Oct 1996 11:16:35 -0400 (EDT) Received: from pink.incm.u-nancy.fr by brown.incm.u-nancy.fr via ESMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for <@brown.incm.u-nancy.fr:chemistry@www.ccl.net> id RAA02652; Tue, 15 Oct 1996 17:18:05 +0100 Received: by pink.incm.u-nancy.fr (940816.SGI.8.6.9/930416.SGI.AUTO) id RAA02453; Tue, 15 Oct 1996 17:18:04 +0100 Date: Tue, 15 Oct 1996 17:17:53 +0100 (EDT) From: G-S LI To: Computational Chemistry Subject: N-P bond distance and .... In-Reply-To: <199610160224.TAA01662@IRIS.bio.ustc.edu.cn> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear nettlers, I post this question to CCL for my friend. We are looking forward to your kind help. --------- The Problem ------- Because of the limited computer capacity in our lab, we can only do calculation at semi-empirical level. When we calculated a model system which contained N,O,Mg and P atoms, it seems that the obtained geometry and charge population are wrong. We don't know what the correct results should be. Can you help us for the following answers? 1. How about the bond-length of the single bond N-P (of experiment and of high-level quantum mechnics calculation), for example, in a phosphorated-imidazole group. 2. The charge distribution (both Mulliken population and ESP results) of phosphate-contained system, like ATP or the phosphorated- imidazole group. In addition, can you compare the results using different methods such as MNDO, AM1, PM3, ab initio, dft? If you can kindly help me, it would be much appreciated. Thanks a million. ---------- li@incm.u-nancy.fr G.S.LI Lab. de Chimie Theorique Univ. de Nancy-I, BP 239 France From czernek@bilbo.chemi.muni.cz Tue Oct 15 18:15:02 1996 Received: from elessar.ics.muni.cz for czernek@bilbo.chemi.muni.cz by www.ccl.net (8.8.0/950822.1) id RAA13636; Tue, 15 Oct 1996 17:18:18 -0400 (EDT) Received: from bilbo.chemi.muni.cz (czernek@bilbo.chemi.muni.cz [147.251.72.1]) by elessar.ics.muni.cz (8.7.6/8.7.1) with ESMTP id XAA01547 for ; Tue, 15 Oct 1996 23:17:56 +0200 (MET DST) Received: (from czernek@localhost) by bilbo.chemi.muni.cz (8.7.5/8.7.1) id XAA20817; Tue, 15 Oct 1996 23:18:16 +0200 (MET DST) From: Jiri Czernek Message-Id: <199610152118.XAA20817@bilbo.chemi.muni.cz> Subject: SUMMARY: LOEWDIN population analysis To: CHEMISTRY@www.ccl.net Date: Tue, 15 Oct 1996 23:18:16 +0200 (MET DST) Cc: czernek@bilbo.chemi.muni.cz (Jiri Czernek) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear CCL-ers , Recently I asked a question about references concerning LOEWDIN POPULATION ANALYSIS. I'm not going to include respective answers. Just allow me to suggest you S.M. Bachrach "Population Analysis and Electron Densities from QM", In K.B. Lipkowitz and D.B. Boyd (Eds.) "Reviews in Computational Chemistry", Vol. V, 171-227 (1994) (especially 178-9) and references cited therein, and also Per-Olov Lowdin, J. Chem. Phys. _18_ , 365-375 (1950), especially p. 369 Many thanks to all who responded! Cordially , czernek@chemi.muni.cz