From chemistry-request@www.ccl.net Thu Oct 8 10:52:21 1998 Received: from mailhost.ip-plus.net (mailhost.ip-plus.net [164.128.36.62]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA18566 Thu, 8 Oct 1998 10:52:20 -0400 (EDT) Received: from [195.65.189.2] ([195.65.189.2]) by mailhost.ip-plus.net (8.8.8/8.8.3) with SMTP id QAA14565 for ; Thu, 8 Oct 1998 16:53:39 +0200 (MET DST) Received: from cant04 by [195.65.189.2] via smtpd (for mailhost.ip-plus.net [164.128.36.62]) with SMTP; 8 Oct 1998 14:42:39 UT Received: by cant04 with Internet Mail Service (5.0.1457.3) id <4F6C1RQR>; Thu, 8 Oct 1998 16:52:37 +0200 Message-ID: <61C2EF613A28D111B65C00A024E137F11F910D@cant04> From: WISARD Vincent To: chemistry@www.ccl.net Subject: Removing of polyalkylenglycol in water Date: Thu, 8 Oct 1998 16:52:35 +0200 X-Priority: 3 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1457.3) Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by www.ccl.net id KAA18567 Dear CCl'ers We have to remove a polyalkylenglycol in water. Formula : HO-CH2-CH2-[O-CH2-CH2-CH2]x-[O-CH2-CH2]yOH Concentration in water : low Molecular weight : 12000 g/mol Solubility : halogenated solvents, alcool, water We made tests with activated black carbon, ultrafiltration, floculation but the costs are too high. We could imagine to invest in a system but the treatments costs must be low. Have everybody got a good idea ? We hope so ! Thank a lot for interesting in this subject. Vincent Wisard Alcatel Cable Suisse SA 2, rue de la Fabrique tél : +41 (32) 843 54 82 fax : +41 (32) 843 51 33 e-mail : wisard@alcatel-cable.ch From chemistry-request@www.ccl.net Fri Oct 9 03:30:08 1998 Received: from amiga.chemie.uni-konstanz.de (jochen@amiga.chemie.uni-konstanz.de [134.34.7.43]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA03528 Fri, 9 Oct 1998 03:30:07 -0400 (EDT) Received: (from jochen@localhost) by amiga.chemie.uni-konstanz.de (8.9.1/8.9.1) id JAA14150; Fri, 9 Oct 1998 09:29:19 +0200 From: Jochen Buehler Date: Fri, 9 Oct 1998 09:29:19 +0200 (CEST) To: chemistry@www.ccl.net Subject: Re:CCL:molden In-Reply-To: <3.0.5.16.19981007121818.107f8812@pop.overnet.com.ar> References: <3.0.5.16.19981007121818.107f8812@pop.overnet.com.ar> X-Mailer: VM 6.43 under 20.4 "Emerald" XEmacs Lucid Message-ID: <13853.47844.641599.477300@amiga.chemie.uni-konstanz.de> Mime-Version: 1.0 (generated by tm-edit 7.108) Content-Type: text/plain; charset=US-ASCII Dr. M. Daniel Glossman writes: > > Dear netters: > > Is there any way to turn off the logo in the hardcopies obtained using > Molden 3.4 for Windows NT? There is a line in the PostScript file /titleandlogo {true} def which you can set to false. Unfortunately the bounding box will be too big afterwards. Regards Jochen From chemistry-request@www.ccl.net Fri Oct 9 04:04:23 1998 Received: from mail.rwth-aachen.de (mail.RWTH-Aachen.DE [137.226.144.9]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA03601 Fri, 9 Oct 1998 04:04:19 -0400 (EDT) Received: from ac.rwth-aachen.de (pae102.ac.RWTH-Aachen.DE) by mail.rwth-aachen.de (PMDF V5.1-10 #30440) with ESMTP id <01J2RH6V02V8000A4J@mail.rwth-aachen.de> for CHEMISTRY@www.ccl.net; Fri, 9 Oct 1998 10:05:38 +0200 Date: Fri, 09 Oct 1998 08:03:31 +0000 From: Krzysztof Radacki Subject: NMR calculation Sender: root@mail.rwth-aachen.de To: CCL Message-id: <361DC353.470725BB@ac.rwth-aachen.de> Organization: Inst.Inorg.Chem., RWTH Aachen, Germany MIME-version: 1.0 X-Mailer: Mozilla 4.05 [en] (X11; I; Linux 2.0.34 i586) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Hi CCL'ers can somebody write me explanation why to calculate nmr-shift I have to substract calcuated shift of my compound from calculaed shift of standard (of copurse only if standard is 0): shift = calc_shift_of_standard - calc_shift_of _compound Realy, I'd like to know why there is "-" not for example "+". I know that with "-" it works correct but it's not explanation :) Krzys Radacki _________________________---------------------------------------------------- ------------------------- e-mail: Krys.Radacki@ac.RWTH-Aachen.DE --- ------------------------- ICQ : 19021591 --- ----------------------------------------------------------------------------- From chemistry-request@www.ccl.net Fri Oct 9 10:32:17 1998 Received: from hotmail.com (f173.hotmail.com [207.82.251.59]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id KAA23731 Fri, 9 Oct 1998 10:32:16 -0400 (EDT) Received: (qmail 17778 invoked by uid 0); 9 Oct 1998 14:31:42 -0000 Message-ID: <19981009143142.17777.qmail@hotmail.com> Received: from 129.1.198.5 by www.hotmail.com with HTTP; Fri, 09 Oct 1998 07:31:41 PDT X-Originating-IP: [129.1.198.5] From: "Xiaomei Yang" To: CHEMISTRY@www.ccl.net Subject: Re: CCL:DZ and TZ basis sets Content-Type: text/plain Date: Fri, 09 Oct 1998 10:31:41 EDT I suggest you read the book: Ab initio molecular orbital theory, W. J. Hehre, L. Random, P. v. R. Schleyer, and J. A. Pople, New York : Wiley, c1986 Also, Ohio State Prof. (Emeritus) Isaiah Shavitt's paper may be helpful: The history and evolution of Gaussian basis sets, Israel J. Chem. 33, 357-67 (1993) ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com From chemistry-request@www.ccl.net Fri Oct 9 12:03:29 1998 Received: from hecky.acns.nwu.edu (hecky.acns.nwu.edu [129.105.16.51]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA07287 Fri, 9 Oct 1998 12:03:29 -0400 (EDT) Received: (from mailnull@localhost) by hecky.acns.nwu.edu (8.8.7/8.8.7) id LAA13789 for ; Fri, 9 Oct 1998 11:03:24 -0500 (CDT) Received: from beluga.cqe.nwu.edu(129.105.122.27) by hecky.acns.nwu.edu via smap (V2.0) id xma013123; Fri, 9 Oct 98 11:01:49 -0500 Message-Id: <3.0.1.32.19981010110042.008a2330@hecky.acns.nwu.edu> X-Sender: kfc828@hecky.acns.nwu.edu X-Mailer: Windows Eudora Pro Version 3.0.1 (32) Date: Sat, 10 Oct 1998 11:00:42 -0500 To: chemistry@www.ccl.net From: Ken Czaplewski Subject: Rhenium parameters for MMx Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleagues, I am attempting to perform energy minimizations using molecular mechanics on organometallic compounds containing Rhenium atoms. I am looking for either parameters for Rhenium for the MM+ algorithm used in Hyperchem, or any other molecular mechanics software package that supports Rhenium(VI). Thank you, Ken Czaplewski Department of Chemical Engineering phone: (847)467-1647 Northwestern University fax: (847)467-1018 Evanston, IL email: k-czaplewski@nwu.edu From chemistry-request@www.ccl.net Fri Oct 9 16:49:31 1998 Received: from mail.wesleyan.edu (dns.wesleyan.edu [129.133.12.10]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA19971 Fri, 9 Oct 1998 16:49:30 -0400 (EDT) Received: from dkombo.wesleyan.edu (jellyfish.chem.wesleyan.edu [129.133.20.75]) by mail.wesleyan.edu (8.8.6/8.7.3) with SMTP id QAA20165 for ; Fri, 9 Oct 1998 16:49:30 -0400 (EDT) Date: Fri, 9 Oct 1998 16:49:30 -0400 (EDT) Message-Id: <199810092049.QAA20165@mail.wesleyan.edu> X-Sender: yliu@wesleyan.edu X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Yongxing Liu Subject: Questions about parallel programming Dear CCLers, Could any one please help with the follwing questions? (1) On Irix plantform, how the performance of MPI compared with Share_Memory(I expect Share_Memory be a little better)? (2) Does any one has any experience using MIT pthread? Any comments? My programming could be either fortran or C/C++ family. Thanks a lot in advance! Sincerely -------------------------------------------------------------------------- Yongxing Liu, Graduate Student | E-Mail: yliu@wesleyan.edu Department of Chemistry | Tel.:860-685-2777 Wesleyan University | Fax: 860-685-2211 Middletown CT 06459 | URL: http://ludwig.chem.wesleyan.edu/yliu ---------------------------------------------------------------------------