From DINO@martos.bme.hu Thu Nov 14 02:37:35 1996 Received: from ns.bme.hu for DINO@martos.bme.hu by www.ccl.net (8.8.2/950822.1) id CAA08428; Thu, 14 Nov 1996 02:36:32 -0500 (EST) Received: from sonya.martos.bme.hu (sonya.martos.bme.hu [152.66.141.1]) by ns.bme.hu (8.7.5/8.7.3) with SMTP id IAA25066 for ; Thu, 14 Nov 1996 08:35:19 +0100 (MET) Received: from MARTOS/SpoolDir by sonya.martos.bme.hu (Mercury 1.13); Thu, 14 Nov 96 9:36:27 +0100 Received: from SpoolDir by MARTOS (Mercury 1.13); Thu, 14 Nov 96 9:36:22 +0100 From: "Dino" Organization: Martos Flora Kollegium To: chemistry@www.ccl.net Date: Thu, 14 Nov 1996 09:36:13 +0100 Subject: CD summary and thanx Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: Recently I've posted a message asking about programs calculating CD properties. Thanks for all who have helped... A bit tailored summary : From: "Forskningsadjunkt Ph.D. Stephan P.A. Sauer" >the RPAC package is able to calculate some of the properties you are >interested in. >Another package which might suit you is the DALTON program. For details >have a look at its home page : http://www.uio.no/~kenneth/dalton/dalt.html From: Kirby, Robert >Subject: CCL:Release of RPAC 11.0 From: grimme@rs3.thch.uni-bonn.de (Stefan Grimme) >Gaussian can do single CI excited state calculations and >electric dipole and magnetic dipole transition >moments are also reported in the output >(you have to calculate the scalar product >to obatin R manually). However, CIS is >not an usefull excited state method (errors >for the excitation energies are quite large) >especially for CD, which is quite sensitive >to the method employed. Recently, I've >developed a new scheme based on DFT which >yields good results especially for CD >(Chem. Phys. Lett., 259 (1996), p. 128). >Caution: forget any proposed semiempirical MO/CI scheme for CD !! From: Kenneth Ruud >I guess you could check out the RPAC program... >Another possibility is the DALTON program From: Stephen Decker >RPAC... ********************** Dino, the punk panther ********************** From jph@lpbc.jussieu.fr Thu Nov 14 03:37:35 1996 Received: from shiva.jussieu.fr for jph@lpbc.jussieu.fr by www.ccl.net (8.8.2/950822.1) id CAA08497; Thu, 14 Nov 1996 02:48:30 -0500 (EST) Received: from lpbcsun.lpbc.jussieu.fr (lpbcsun.lpbc.jussieu.fr [134.157.132.1]) by shiva.jussieu.fr (8.7.6/jtpda-5.2) with ESMTP id IAA26723 for ; Thu, 14 Nov 1996 08:48:29 +0100 (MET) Received: from lpbcsun (localhost [127.0.0.1]) by lpbcsun.lpbc.jussieu.fr (8.6.11/jtpda-5.1) with SMTP id IAA03624 for ; Thu, 14 Nov 1996 08:48:48 +0100 Sender: jph@lpbc.jussieu.fr Message-ID: <328ACEDF.167EB0E7@lpbc.jussieu.fr> Date: Thu, 14 Nov 1996 08:48:47 +0100 From: Jean Philippe Demaret X-Mailer: Mozilla 2.01 (X11; I; SunOS 4.1.4 sun4m) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: fluorescence X-URL: http://www.ccl.net/ccl/welcome.html#3 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I am looking for a database in any format (book, CD-ROM, net site, etc...) that lists organic compounds with their physico-chemical properties. More specifically, I am looking for a molecule that exhibits changes in its fluorescence spectra (yield modification or wavelength shift) in presence of double stranded DNA only. Can anyone help ? Thanks ! Dr Jean-Philippe Demaret L.P.B.C. Universite Pierre et Marie Curie place Jussieu 4 - case 138 F-75252 Paris cedex 05 France email : jph@lpbc.jussieu.fr From Geoffrey@averell.umh.ac.be Thu Nov 14 03:44:56 1996 Received: from averell.umh.ac.be for Geoffrey@averell.umh.ac.be by www.ccl.net (8.8.2/950822.1) id CAA08515; Thu, 14 Nov 1996 02:55:10 -0500 (EST) From: Received: by averell.umh.ac.be (AIX 3.2/UCB 5.64/4.03) id AA35058; Thu, 14 Nov 1996 08:47:54 +0100 Message-Id: <9611140747.AA35058@averell.umh.ac.be> Subject: SUMMARY: No unpruned grid ... in g94 To: chemistry@www.ccl.net (CCL Computational Chemistry List) Date: Thu, 14 Nov 1996 08:47:54 +0100 (NFT) X-Mailer: ELM [version 2.4 PL0] Content-Type: text Dear CCL, Here is the summary of the answers that i have received for my request of informations about the message "No unpruned grid is available for this atom.". This one appears during the optimization of systemes which involves heavy metals treated by pseudopotentials in Gaussian94. from: Douglas J. Fox Director of Technical Support help@gaussian.com The message " No unpruned grid is available for this atom." is not an error. The concept of pruned grids optimizes performance by using fewer grid points near the nucleus where the density is smoother and G94 does not include such optimized grids for all elements. In the future as we optimized grids you will see a small energy difference between these full grid calculations and the pruned grids. The goal is to make the total energy defect very small but it will be noticed if you run with and without a pruned grid. In no case should the chemistry predicted change between running with a pruned and an unpruned grid. from: Jan Hrusak I know this error from G92/DFT. It means that the number of electrons calculated by integrating the computed density is non-integer value and quite different from those coming from the sum of nuclear charges. Sometimes it could be solved by reading in the HF WFN and improving the integral grid. I assumed that in G94 it does not appear anymore. In fact in the code it was only an IF command and could be commented out eventhough it might be dangerous. Thanks every body. Best regards, Geoffrey Pourtois **************************************************************** * Geoffrey Pourtois, PhD student * * Service de Chimie des Materiaux Nouveaux * * Center for Research in Molecular Electronics and Photonics * * University of Mons-Hainaut * * 20, Place du Parc, B-7000 Mons, BELGIUM * * e-mail : Geoffrey@averell.umh.ac.be * * fax : +32 65 37 3366 * * +32 65 37 3054 * * tel : +32 65 37 3363 * * http://morris.umh.ac.be/ * **************************************************************** From xavier@stark.udg.es Thu Nov 14 06:37:36 1996 Received: from stark.udg.es for xavier@stark.udg.es by www.ccl.net (8.8.2/950822.1) id GAA09685; Thu, 14 Nov 1996 06:16:08 -0500 (EST) Received: from quantum.udg.es by stark.udg.es via SMTP (931110.SGI/930416.SGI.AUTO) for chemistry@www.ccl.net id AA10809; Thu, 14 Nov 96 12:17:50 -0800 Message-Id: <9611142017.AA10809@stark.udg.es> X-Sender: xavier@stark.udg.es X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Date: Thu, 14 Nov 1996 12:10:19 +0000 To: chemistry@www.ccl.net From: Xavier Fradera i =?iso-8859-1?Q?Llin=E0s?= Subject: 2-Density Matrix Dear CCLers, we are interested in getting 2nd-order density matrices from Gaussian-94 outputs, at different levels of theory (HF, MP2, CI ...). We have tried to obtain them from link L1111, i.e.: #HF 3-21G iop(11/33=3D4,11/28=3D-1) extralink=3D(L1111) pop=3Dfull #MP2 3-21G FREQ iop(11/33=3D3) This way, the program lists an "AO 2PDM", which doesn't integrate to= N(N+1)/2, excepting HF with H and He (only s functions). For atoms having p functions, the read HF 2PDM doesn't coincide with the one computed from the 1PDM, in spite of taking into account the (2-delta(ij))(2-delta(kl)) factors. At MP2 and CI levels we have never obtained "good" 2PDMs. This makes us question whether this is really the 2PDM matrix or not, unless there are other kind of factors we are not considering. So, we have these questions: 1.- Why does HF 2PDM work when only s functions are present ? Can there be any problem when p functions are added ? 2.- At MP2, CI levels, are we really getting the 2PDM matrix from L1111 ? If not, is it possible to obtain it from other links ? Thank you in advance for any help. ----------------------------------------------------------------------------= -- Xavier Fradera xavier@stark.udg.es Maricel Torrent maricel@stark.udg.es Institute of Computational Chemistry - University of Girona - CATALONIA ----------------------------------------------------------------------------= -- /-------------------------------------------------------/ / Xavier Fradera i Llin=E0s - IQC - Universitat de Girona / / E-mail: xavier@stark.udg.es / /-------------------------------------------------------/ From vancamp@ruca.ua.ac.be Thu Nov 14 06:45:49 1996 Received: from nets.ruca.ua.ac.be for vancamp@ruca.ua.ac.be by www.ccl.net (8.8.2/950822.1) id GAA09679; Thu, 14 Nov 1996 06:15:13 -0500 (EST) Message-Id: <199611141115.GAA09679@www.ccl.net> Received: by nets.ruca.ua.ac.be (1.39.111.2/16.2) id AA288130102; Thu, 14 Nov 1996 12:15:02 +0100 Date: Thu, 14 Nov 1996 12:15:02 +0100 From: Piet Van Camp To: chemistry@www.ccl.net Subject: PostDoc Position Mime-Version: 1.0 Content-Type: text/plain; charset=X-roman8 Content-Transfer-Encoding: 7bit POSTDOCTORAL POSITION Research Group TSM Department of Physics University of Antwerpen (RUCA) Applications are invited for a postdoctoral position with the group (TSM) of P.E. Van Camp and V.E. Van Doren to do research on density functional theory in polymers and bio-polymers. The appointment is expected to start on January 1, 1997 and is for a period of two years. The monthly salary is about 60000 BEF. The topics of part of the theoretical research of the TSM-group for this position are : 1. Research on improving the exchange-correlation potential in density functional theory. Implementation of the optimized effective potential model (OPM) and of the Moeller-Plesset many-body perturbation theory with Kohn-Sham orbitals in the case of polymers. 2. Calculation of the total ground state energy of several polymer and bio-polymer systems within the local density approximation (LDA) and beyond in order to predict structural, electronic and optical properties. Candidates should have an excellent knowledge of computer programming. The TSM-group has currently collaborations with : 1. Dr.J.W. Mintmire, NRL, Washington DC, USA. 2. Prof.J.M. Martins, INESC, Lisbon, Portugal. 3. Prof.J. Ladik, University of Erlangen, Erlangen, Germany. 4. Dr.G. Straub, Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, USA. Candidates should send an application to : P.E. Van Camp - V.E. Van Doren Research Group TSM Department of Physics University of Antwerpen (RUCA) Groenenborgerlaan 171 B - 2020 Antwerpen , Belgium E-mail : vancamp@nets.ruca.ua.ac.be From M.Biggs@surrey.ac.uk Thu Nov 14 09:37:38 1996 Received: from mailc.surrey.ac.uk for M.Biggs@surrey.ac.uk by www.ccl.net (8.8.2/950822.1) id JAA10549; Thu, 14 Nov 1996 09:07:04 -0500 (EST) Message-Id: <199611141407.JAA10549@www.ccl.net> Received: from surrey.ac.uk by mailc.surrey.ac.uk id <05859-0@mailc.surrey.ac.uk>; Thu, 14 Nov 1996 14:06:28 +0000 Subject: colours for atoms To: chemistry@www.ccl.net Date: Thu, 14 Nov 1996 14:06:26 +0000 (GMT) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit From: Dr Mark J Biggs Sender: M.Biggs@surrey.ac.uk Hi All, I am generating, for the first time, some images of my molecules using AVS. It has occured to me that there may be some "standard" for colours that various atoms are shown. Is this so? If it is so, can anyone tell me or, alternatively, where I may this standard????? Many thanks, Mark From comartin@wicc.weizmann.ac.il Thu Nov 14 09:55:35 1996 Received: from theochem.weizmann.ac.il for comartin@wicc.weizmann.ac.il by www.ccl.net (8.8.2/950822.1) id JAA10962; Thu, 14 Nov 1996 09:28:26 -0500 (EST) Received: from [132.76.57.106] by theochem.weizmann.ac.il with ESMTP (Apple Internet Mail Server 1.1.1); Thu, 14 Nov 1996 16:26:47 +0200 X-Sender: comartin@theochem.weizmann.ac.il Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Wisdom: Language Can Kill Date: Thu, 14 Nov 1996 16:29:49 +0200 To: chemistry@www.ccl.net From: "Jan M.L. Martin" Subject: building G94 on DEC Alpha under Digital Unix 4.0? Dear fellow computational chemists, has anyone ever had success building Gaussian 94 under Digital Unix 4.0 or later? We have release D.4, and the release notes very helpfully suggest that one should *not* upgrade to Digital Unix (formerly OSF/1) 4.0 due to bugs in compilers and runtime libraries. However, the machine we are building it on has been running 4.0 for some time and downgrading is not really an option if it's only the computational chemist who needs that ;-) Is there any patch level of Gaussian 94 and/or of Digital Unix that addresses the problem I mention? Thank you very much in advance for your replies. Sincerely, Jan M.L. Martin ---------------------------------------------------------------------------- dr. Jan M.L. Martin Senior Lecturer, Computational Chemistry Department of Organic Chemistry/Kimmelman Building, Room 262 Weizmann Institute of Science/Rechovot 76100/ISRAEL FAX +972(8)9344142 Phone +972(8)9342533 E-mail comartin@wicc.weizmann.ac.il *** temporary WWW home page http://theochem.weizmann.ac.il/ *** ------ kol ha-olam kulo gesher tzar me'od, v'ha-ikar lo lefached k'lal ----- From gdp@charon.ppco.com Thu Nov 14 12:37:45 1996 Received: from relay.ppco.com for gdp@charon.ppco.com by www.ccl.net (8.8.2/950822.1) id MAA12516; Thu, 14 Nov 1996 12:20:15 -0500 (EST) Received: by relay.ppco.com id AA07932 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Thu, 14 Nov 1996 11:20:15 -0600 Received: by relay.ppco.com (Internal Mail Agent-1); Thu, 14 Nov 1996 11:20:15 -0600 Message-Id: <1.5.4.32.19961114172015.008c079c@pop3-host.ppco.com> X-Sender: gdp@pop3-host.ppco.com X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 14 Nov 1996 11:20:15 -0600 To: chemistry@www.ccl.net From: "George D. Parks" Subject: Continuing Gaussian G2MP2 calc. at G2 Level I've carried out G2MP2 calculations using Gaussian 94 and would like to take some of the calculations to the G2 level. Is there an easy way to do this, utilizing the results of the G2MP2 calculations and only doing the additional calculations necessary for the G2 method. I don't want to have to repeat calculations I've already done. I've searched the CCL archives and didn't find anything posted there. Please send replies to me, and I'll summarize for the list. George Parks gdp@ppco.com *********************************************************** * George D. Parks (918) 661-7780 (work) * * 356 PL PRC (918) 662-1097 (FAX) * * Phillips Petroleum (918) 336-3041 (home) * * Bartlesville, OK 74004 gdp@ppco.com (work) * * gdparks@galstar.com (home) * ***********************************************************