From douguet@cbs.univ-montp1.fr Thu Nov 6 04:25:28 1997 Received: from tome.cbs.univ-montp1.fr for douguet@cbs.univ-montp1.fr by www.ccl.net (8.8.3/950822.1) id DAA04339; Thu, 6 Nov 1997 03:29:20 -0500 (EST) Received: from (douguet@localhost) by tome.cbs.univ-montp1.fr (8.7.3/jtpda-5.2) id JAA18708 for CHEMISTRY@www.ccl.net; Thu, 6 Nov 1997 09:51:44 +0100 (MET) Date: Thu, 6 Nov 1997 09:51:44 +0100 (MET) From: douguet@cbs.univ-montp1.fr (Dominique Douguet) Message-Id: <199711060851.JAA18708@tome.cbs.univ-montp1.fr> To: CHEMISTRY@www.ccl.net Subject: Solubility > Dear CCLers >I'd like to find the package that calculate the solubility of the >compound. > Do you have any information? >Cheers.... >Jonghoon Kim >CheilJedang corp. >e-mail: kjh@cheiljedang.com you might be interested in the CHEMICALC_2 program which is available QCPE : http://ccinfo.ims.ac.jp/cgi-bin/qcpe CHEMICALC_2 (number 608) can calculate 1_ the octanol-water partition coefficient 2_ the aqueous solubility 3_ Logp for other solvent/water combinations regards, From freunsch@pctc.chemie.uni-erlangen.de Thu Nov 6 04:43:45 1997 Received: from faui40.informatik.uni-erlangen.de for freunsch@pctc.chemie.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id DAA04415; Thu, 6 Nov 1997 03:48:33 -0500 (EST) Received: from pctc.chemie.uni-erlangen.de (pctc.chemie.uni-erlangen.de [131.188.120.2]) by faui40.informatik.uni-erlangen.de (8.8.7/8.1.4-FAU) with SMTP id JAA14553 for ; Thu, 6 Nov 1997 09:48:20 +0100 (MET) Received: from gaston.chemie.uni-erlangen.de by pctc.chemie.uni-erlangen.de (AIX 3.2/UCB 5.64/4.03) id AA22713; Thu, 6 Nov 1997 09:47:20 +0100 Received: from localhost by gaston.chemie.uni-erlangen.de (5.65v3.2/1.1.10.5/14Jul97-1224PM) id AA31155; Thu, 6 Nov 1997 09:48:19 +0100 Date: Thu, 6 Nov 1997 09:48:18 +0100 (MET) From: Peter Freunscht X-Sender: freunsch@gaston.chemie.uni-erlangen.de Cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:STANDARD LASER EXCITATION FREQUENCY ? In-Reply-To: <199711051604.QAA05543@theor.ch.cam.ac.uk> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 5 Nov 1997, Carole Van Caillie wrote: > > > I would like to know if there is a standard laser excitation frequency for the experimental > calculation of RAMAN Intensities/Scattering Activities. > > Thank you for helping me. > > Carole > Hello. As far as I know all calculations of Raman intensities in standard ab initio (Gaussian, GAMESS) or semiempirical (VAMP. MOPAC) packages use only _static_ polarizabilities to estimate the scattering cross section. I would be very pleased though to hear about one that really uses explicitly an excitation frequeny i.e. dynamic polarizabilities. The only one I know about was presented by Anne B. Myers at ICORS 15 in 1996, but it can only handle systems up to 30 normal modes. Best contact her at the Chemistry Dept of U of Rochester to learn more about it. Hope this helps Ciao Peter ----------------------------- Dipl. Chem. Peter Freunscht Inst. f. Physikalische Chemie I der Universitaet Erlangen Egerlandstr.3 - 91058 Erlangen - Deutschland/Germany Tel:09131/85-7335 Fax:09131/85-8307 eMail:freunsch@pctc.chemie.uni-erlangen "...when men were men and wrote their own device drivers." Linus Torvalds From juanca@daphne.qf.ub.es Thu Nov 6 06:25:28 1997 Received: from daphne.qf.ub.es for juanca@daphne.qf.ub.es by www.ccl.net (8.8.3/950822.1) id GAA04901; Thu, 6 Nov 1997 06:01:26 -0500 (EST) Received: from ocre.qf.ub.es by daphne.qf.ub.es with SMTP (1.37.109.4/16.2) id AA21012; Thu, 6 Nov 97 11:59:31 +0100 Message-Id: <3461A337.1F4B1782@daphne.qf.ub.es> Date: Thu, 06 Nov 1997 12:00:10 +0100 From: Juan Carlos Paniagua Organization: Universitat de Barcelona X-Mailer: Mozilla 4.03 (Macintosh; I; PPC) Mime-Version: 1.0 To: Computational Chemistry List Subject: Mac version of Molden? Content-Type: text/plain; charset=us-ascii; x-mac-type="54455854"; x-mac-creator="4D4F5353" Content-Transfer-Encoding: 7bit Dear netters: Does any of you knows if there exists a Mac version of the Molden visualization program, preferably for a PowerPC Mac? (we are not interested in using the UNIX version through an X-terminal emulator, as MacX, eXodus, etc.) Thanks in adbance. From trunec@sci.muni.cz Thu Nov 6 07:25:28 1997 Received: from elessar.ics.muni.cz for trunec@sci.muni.cz by www.ccl.net (8.8.3/950822.1) id GAA05080; Thu, 6 Nov 1997 06:41:34 -0500 (EST) Received: from elanor.sci.muni.cz (elanor.sci.muni.cz [147.251.24.2]) by elessar.ics.muni.cz (8.8.5/8.8.5) with ESMTP id MAA12171 for ; Thu, 6 Nov 1997 12:41:22 +0100 (MET) Received: (from trunec@localhost) by elanor.sci.muni.cz (8.8.5/8.8.5) id MAA13463 for chemistry@www.ccl.net; Thu, 6 Nov 1997 12:41:18 +0100 (MET) From: Trunec Message-Id: <199711061141.MAA13463@elanor.sci.muni.cz> Subject: SCSI hard disk for DEC 3000-300 To: chemistry@www.ccl.net Date: Thu, 6 Nov 1997 12:41:17 +0100 (MET) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Dear CCLers, we have a workstation DEC 3000-300 with 32MB RAM and 1GB hard disk. We would like to enlarge the RAM memory and buy second hard disk. Unfortunately, the components from DEC are very expensive. So we would like to buy SIMM modules for PC and a SCSI hard disk from IBM. Has anybody experience with installation of non DEC RAM modules and hard disks in DEC 3000-300 ? Any help will be appreciated. David Trunec Dep. of Physical Electronics Masaryk University Brno, Czech Republic e-mail trunec@sci.muni.cz >From Boykomet@aol.com Wed Nov 5 13:23 EST 1997 From: Date: Wed, 5 Nov 1997 12:33:00 -0500 (EST) Message-ID: <971105123051_-256770157@emout05.mail.aol.com> To: jkl@ccl.net Subject: Software for Chemical Reacting Flows Addvanced Computational Analysis Software: CFD2000 - For Chemical Reacting Flows coupled with Turbulence and Lagrange particles http://www.adaptive-research.com CIPRIS/PARCIPHAL - Universal Solver for solid-liquid-gas interaction on simple Cartesian grid ! http://www.iijinet.or.jp/cipsoft For more information contact Boyko Tchavdarov CFD Senior research Engineer Dynus Inc., Japan email: boykomet@hotmail.com boykomet@aol.com Fax/Tel: (416)-925-4512 From twagener@qtp.ufl.edu Thu Nov 6 14:31:21 1997 Received: from qtp.ufl.edu for twagener@qtp.ufl.edu by www.ccl.net (8.8.3/950822.1) id OAA07483; Thu, 6 Nov 1997 14:12:41 -0500 (EST) Received: from red2 by qtp.ufl.edu (SMI-8.6/SMI-SVR4) id OAA07512; Thu, 6 Nov 1997 14:12:38 -0500 Message-Id: <199711061912.OAA07512@qtp.ufl.edu> Date: Thu, 6 Nov 1997 14:12:38 -0500 (EST) From: Thomas Wagener Reply-To: Thomas Wagener Subject: Extended ECP basis sets for P To: chemistry@www.ccl.net MIME-Version: 1.0 Content-Type: TEXT/plain; charset=us-ascii Content-MD5: /+G5c4Xynm2S25btBhv7pg== X-Mailer: dtmail 1.2.0 CDE Version 1.2 SunOS 5.6 sun4c sparc Hi, I am looking for an ECP basis set for phosphorus which has approximately TZ2P quality preferrably for the Stuttgart ECPs but any other ECP would be just as fine. I am aware that it would be possible to uncontract the given basis sets to TZ quality but the energy differences I am dealing with are a little bit delicate (bending energies in the P=C=P moiety). ECPs are somewhat tricky and their basis sets have to be fitted very carefully. So, if someone can supply me with a basis set or give me a reference, I will be most grateful. I will summarize the answers. TIA, Thomas Wagener From agrawal@ra.anl.gov Thu Nov 6 18:31:23 1997 Received: from asterix.ra.anl.gov for agrawal@ra.anl.gov by www.ccl.net (8.8.3/950822.1) id SAA08354; Thu, 6 Nov 1997 18:23:04 -0500 (EST) Received: from tintin (tintin.ra.anl.gov [146.139.32.14]) by asterix.ra.anl.gov (Netscape Messaging Server 3.01) with SMTP id AAA6269 for ; Thu, 6 Nov 1997 17:23:02 -0600 Received: by tintin (SMI-8.6) id RAA00593; Thu, 6 Nov 1997 17:23:01 -0600 Date: Thu, 6 Nov 1997 17:23:01 -0600 From: "R Agrawal RA/208/x6712" Message-Id: <199711062323.RAA00593@tintin> To: CHEMISTRY@www.ccl.net Subject: Dihedral energy - summation over? Dear CCLers, I am a bit confused about calculation of dihedral energy in a molecular crystal (ex. zeolite). Do I perform the summation over all distinct sets of 4-atoms? Or sum over all bonds? In my case the first is 6*Number of Oxygens & the second is 2*Number of Oxygens. Also is it typical to exclude the 1,4 bonded atoms in the calculation of non-bonded interactions? Or do you use a factor of 1/2? I am reasonably new to flexible large molecule crystals, so if you can point me to a review/book which deals with the details, I'd greatly appreciate it. Sincerely, Rupal Agrawal agrawal@ra.anl.gov