From OLIVER@psipsy.uct.ac.za Tue Feb 20 03:48:19 1996 Received: from uctmail2.uct.ac.za for OLIVER@psipsy.uct.ac.za by www.ccl.net (8.7.1/950822.1) id DAA24715; Tue, 20 Feb 1996 03:21:51 -0500 (EST) Received: by uctmail2.uct.ac.za (Smail3.1.29.1 #15) id m0tonKB-0005HpC; Tue, 20 Feb 96 10:21 SAT Message-Id: Received: by uctmail2.uct.ac.za (Mort 2.12) id 387 from PSIPSY; Tue Feb 20 10:21:27 1996 From: "Oliver Hill" To: chemistry@www.ccl.net Date: Tue, 20 Feb 1996 10:27:08 SAST-2 Subject: Silicon Graphics Indigo2 Reply-to: oliver@psipsy.uct.ac.za X-Confirm-Reading-To: oliver@psipsy.uct.ac.za X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.22 Dear ccl'ers We have a SGI Indigo2 which we use for modelling using BIOSYM's software. Our screen has recently died and we are looking at cheaper alternatives to what is normally supplied. Has anyone out there adapted a high res pc screen to be used on an Indigo2 (XL graphics) and what sort of performance does it give? How do you go about it? Any help or info will be very much appreciated. I'll post a summary if anyone else is interested. Oliver Hill ______________________________________________________________________ | Oliver Hill | | | Department of Chemistry | "The true scientist never | | University of Cape Town | loses the faculty of | | Rondebosch, 7700 | amazement. It is the essence | | SOUTH AFRICA | of his(her) being." | | oliver@psipsy.uct.ac.za (internet) | - HANS SELYE | | | | | Tel. +27-21-650-2527 | | | Fax. +27-21-650-3788 | | |____________________________________|_______________________________| | http://www.cem.uct.ac.za/PeopleInChemDept/grad/oliver-hill.html | |____________________________________________________________________| From jmuilu@joyke7.joensuu.fi Tue Feb 20 05:48:20 1996 Received: from joyx.joensuu.fi for jmuilu@joyke7.joensuu.fi by www.ccl.net (8.7.1/950822.1) id FAA25580; Tue, 20 Feb 1996 05:44:07 -0500 (EST) Received: by joyx.joensuu.fi (5.57/Ultrix3.0-C) id AA19176; Tue, 20 Feb 96 12:37:44 +0200 Received: by joyke7.joensuu.fi (NX5.67d/NeXT-2.0) id AA00292; Tue, 20 Feb 96 12:43:48 +0200 Date: Tue, 20 Feb 96 12:43:48 +0200 From: jmuilu@joyke7.joensuu.fi (Juha Muilu) Message-Id: <9602201043.AA00292@joyke7.joensuu.fi> Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: CHEMISTRY@www.ccl.net Subject: CCL:BIG AB INITIO JOBS Hi, I have done some ab initio calculations on ZnS clusters up to Zn240S240 (1200 basis functions & 6000 primitive functions). The calculations are made possible using translational properties of finite clusters. What comes to reliability I must say that the models are rather academic.... For more information: http://www.chem.joensuu.fi/people/juha_muilu/Research/zns_clusters.html Also from Surf.Science during this year, I hope. ---- Juha Muilu Department of Chemistry,University of Joensuu,P.O. Box 111 80101 Joensuu,FINLAND/Email:Juha.Muilu@joensuu.fi,Phone:358-73-1513312, Fax:358-73-1513390,http://www.chem.joensuu.fi/people/juha_muilu From stuart@physchem.ox.ac.uk Tue Feb 20 06:48:30 1996 Received: from oxmail3.ox.ac.uk for stuart@physchem.ox.ac.uk by www.ccl.net (8.7.1/950822.1) id FAA25601; Tue, 20 Feb 1996 05:48:46 -0500 (EST) Received: from joule.pcl.ox.ac.uk by oxmail3 with SMTP (PP) with ESMTP; Tue, 20 Feb 1996 10:48:22 +0000 Received: (stuart@localhost) by joule.pcl.ox.ac.uk (8.6.10/8.6.5) id KAA00827 for chemistry@www.ccl.net; Tue, 20 Feb 1996 10:48:13 GMT From: Stuart Watson Message-Id: <199602201048.KAA00827@joule.pcl.ox.ac.uk> Subject: CCL: Re Trivial question To: chemistry@www.ccl.net Date: Tue, 20 Feb 1996 10:48:12 +0000 (GMT) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Hi, Our current record is performing molecular dynamics on 6700 Na atoms, using an "Order-N" DFT method (for the initial article see M. Pearson et al, J. Phys. Cond. Matter, 5, 3321 (1993). The method is only really applicable to systems with delocalised electrons (ie metals), and reproduces Kohn-Sham results for alkali metals. This system was run on a Cray T3D (timing on 128nodes 9s electronic, 1200 ionic - thats the benefit of an Order-N method), and it is feasible to probably quadruple the no. of atoms (as the memory requirements, as well as the time scales linearly). Stuart Watson ########################################################################## # Stuart Watson # Life is like a box of chocolates, # # stuart@physchem.ox.ac.uk # it gets all squishy when dropped # # http://physchem.ox.ac.uk/~stuart # from a great height. # ########################################################################## From I1S@PSUVM.PSU.EDU Tue Feb 20 09:48:26 1996 Received: from PSUVM.PSU.EDU for I1S@PSUVM.PSU.EDU by www.ccl.net (8.7.1/950822.1) id JAA28345; Tue, 20 Feb 1996 09:39:52 -0500 (EST) Message-Id: <199602201439.JAA28345@www.ccl.net> Received: from PSUVM.PSU.EDU by PSUVM.PSU.EDU (IBM VM SMTP V2R2) with BSMTP id 6224; Tue, 20 Feb 96 09:37:46 EST Received: from PSUVM.PSU.EDU (NJE origin I1S@PSUVM) by PSUVM.PSU.EDU (LMail V1.2a/1.8a) with RFC822 id 9575; Tue, 20 Feb 1996 09:37:46 -0500 Date: Tue, 20 Feb 96 09:37 EST From: "inge" Subject: DNMR for the MAC To: chemistry@www.ccl.net I am looking for DNMR software for the Mac for doing line shape analyses of NMR spectra of dynamic systems. Is such software available? Inge Schuster I1S at psuvm From martebr2@ussu.ciba.com Tue Feb 20 10:48:38 1996 Received: from pharma.ussu.Ciba.Com for martebr2@ussu.ciba.com by www.ccl.net (8.7.1/950822.1) id KAA28775; Tue, 20 Feb 1996 10:23:41 -0500 (EST) Received: by pharma.ussu.Ciba.Com (5.65/DEC-Ultrix/4.3) id AA17678; Tue, 20 Feb 1996 10:26:18 -0500 Sender: martebr1@ussu.Ciba.Com Message-Id: <3129E74B.7A79@ussu.ciba.com> Date: Tue, 20 Feb 1996 10:22:51 -0500 From: Bryan Marten X-Mailer: Mozilla 2.0b6a (X11; I; IRIX 5.3 IP22) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: CCL:BIG AB INITIO JOBS References: <9602201043.AA00292@joyke7.joensuu.fi> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Zhang and Friesner recently reported Self Consistent Reaction Field (QM solute surrounded by continuum dielectric solvent requiring several converged HF wavefunctions) calculations at the HF/6-31G** level for bacteriochlorophyll and bacteriopheophytin on an IBM RS/6000 workstation using the electronic structure program PSGVB in JPC 99 16479 1995. Those were in the 880-890 basis function range on molecules with C1 (no) symmetry and are believed to be the largest SCRF ab inito calculations to date. The authors use the SCRF calculations to compute redox potentials in DMF, compare to experiment, and report qualitative agreement for relative redox energies. -- Dr. Bryan Marten Ciba Pharmaceuticals martebr2@ussu.ciba.com From Darren.Andrews@man.ac.uk Tue Feb 20 13:48:25 1996 Received: from nessie.mcc.ac.uk for Darren.Andrews@man.ac.uk by www.ccl.net (8.7.1/950822.1) id NAA01159; Tue, 20 Feb 1996 13:24:07 -0500 (EST) Received: from [130.88.12.235] (actually femt03.ch.man.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Tue, 20 Feb 1996 18:23:39 +0000 X-Sender: mbcdpa@nessie.mcc.ac.uk Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 20 Feb 1996 18:27:54 +0000 To: chemistry@www.ccl.net From: Darren.Andrews@man.ac.uk (Darren Andrews) Subject: DFT and ROHF in G92 I am trying to perform a DFT calculation using Gaussian92 + DFT on a system with a doublet. When I calculate this using the keywords BLYT/6-31G** it seems to go into a UHF calculation i.e., S**2 is not equal to 0.75. I want to use a restricted open shell calculation in order to compare the energies with a calculation on the singlet. Does anyone know how this is done? Darren Andrews. University of Manchester, Department of Chemistry, Oxford road, Manchester. M13 9PL. Darren.Andrews@man.ac.uk PGP: 512/A971A9 Tel: 0161 275 4699. Fax: 0161 275 4598.