From chemistry-request@www.ccl.net Sat Jan 16 17:06:45 1999 Received: from franck.pc.Uni-Koeln.DE (weber@franck.pc.Uni-Koeln.DE [134.95.49.83]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA23959 Sat, 16 Jan 1999 17:06:42 -0500 (EST) Received: (from weber@localhost) by franck.pc.Uni-Koeln.DE (8.8.7/8.8.7) id XAA06021; Sat, 16 Jan 1999 23:06:36 +0100 Sender: weber@franck.pc.Uni-Koeln.DE To: CHEMISTRY@www.ccl.net Subject: Re: G:Gaussian Deconvolution Software References: <199901141629.LAA25188@mail2.uts.ohio-state.edu> Mime-Version: 1.0 (generated by tm-edit 7.108) Content-Type: text/plain; charset=US-ASCII From: Johannes Weber Date: 16 Jan 1999 23:06:35 +0100 In-Reply-To: swenson.1@osu.edu's message of "Thu, 14 Jan 1999 19:26:33 GMT" Message-ID: Lines: 44 X-Mailer: Gnus v5.6.45/XEmacs 20.4 - "Emerald" Hi Richard! Some time ago I had to deconvolute solid phase NMR spectra and used a rather convenient software of the company BRUKER, see http://www.bruker.de/analytic/analytic.htm They possibly also have software more specific for your problem. Maybe, it is worth take a look at other (free) NMR software, too. I remember a freeware program called SwaN-MR, see http://qobrue.usc.es/jsgroup/Swan/Home.htm but I don't know about its capability characteristics. Regards, :-)ohannes. PS: I'd be pleased, if you could post summary! ---------------------------------------------------------------------- | Johannes Weber | Email: | | Universitaet zu Koeln | Johannes.Weber@uni-koeln.de | | Institut fuer Physikalische Chemie | | | Lehrstuhl Prof. Dr. G. Hohlneicher | tel: 0049-(0)221-470-4816 | | Luxemburger Str. 116 | fax: 0049-(0)221-470-5144 | | 50939 Koeln | | ---------------------------------------------------------------------- Richard Swenson wrote: >Greetings, > >I would appreciate any information about PC software (commercial, freeware, >shareware, etc.) that will deconvolute fairly complex uv/visible and >circular dichroism spectra into overlapping (poorly resolved) component >gaussian peaks. I know this should be fairly simple to do, but I don't >want to spend the time "re-inventing the wheel". > >Thank you, > >Richard Swenson >Biochemistry >The Ohio State University From chemistry-request@www.ccl.net Sat Jan 16 18:13:58 1999 Received: from mail1.rrz.Uni-Koeln.DE (mail1.rrz.Uni-Koeln.DE [134.95.19.28]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id SAA24112 Sat, 16 Jan 1999 18:13:55 -0500 (EST) Received: from campfire.rrz.Uni-Koeln.DE (IDENT:2897@campfire.rrz.Uni-Koeln.DE [134.95.19.27]) by mail1.rrz.Uni-Koeln.DE (8.9.1a/8.9.1) with ESMTP id AAA12626 for ; Sun, 17 Jan 1999 00:13:56 +0100 (MET) Received: from localhost (acp64@localhost) by campfire.rrz.Uni-Koeln.DE (8.9.1a/8.9.1) with SMTP id AAA12829 for ; Sun, 17 Jan 1999 00:13:54 +0100 (MET) X-Authentication-Warning: campfire.rrz.Uni-Koeln.DE: acp64 owned process doing -bs Date: Sun, 17 Jan 1999 00:13:54 +0100 (MET) From: Johannes Weber To: CHEMISTRY@www.ccl.net Subject: scaling factors for LANL2DZ basis set ? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL! I wonder, if there exists any literature about frequency scaling factors specific for the LANL2DZ basis set (and other ECP basis sets). I'm aware of the larger collection of scaling factors by Scott/Radom (JPC 1996) and Rauhut/Pulay (JPC 1995) and I already tried an e-mail search in the CCL archives (, which wasn't successful). Any reference would be highly welcome. On demand I will post a summary, of course. Thanks in advance for all contributions, :-)ohannes. ---------------------------------------------------------------------- | Johannes Weber | Email: | | Universitaet zu Koeln | Johannes.Weber@uni-koeln.de | | Institut fuer Physikalische Chemie | | | Lehrstuhl Prof. Dr. G. Hohlneicher | tel: 0049-(0)221-470-4816 | | Luxemburger Str. 116 | fax: 0049-(0)221-470-5144 | | 50939 Koeln | | ---------------------------------------------------------------------- From chemistry-request@www.ccl.net Fri Jan 15 07:02:09 1999 Received: from ludwig.psc.edu (ludwig.psc.edu [128.182.62.192]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA07174 Fri, 15 Jan 1999 07:02:09 -0500 (EST) Received: (from nystrom@localhost) by ludwig.psc.edu (8.8.5/8.8.2) id HAA23327; Fri, 15 Jan 1999 07:01:50 -0500 From: "N.A. Nystrom" Message-Id: <199901151201.HAA23327@ludwig.psc.edu> Subject: Re: CCL:Summary:The new C++ standard and Standard Template Library(STL) Date: Fri, 15 Jan 1999 07:01:48 -0500 (EST) To: CHEMISTRY@www.ccl.net In-Reply-To: from "Fenglou Mao" at Jan 13, 99 11:15:54 am X-Mailer: ELM [version 2.4 PL17] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > I have asked a question about the new C++ standard and Standard > Template Library(STL) yesterday. I got many replies. Below is something > useful: > 1. The new ANSI/ISO C++ standard is not released, but a draft > version has existed, you can get the online document from: This isn't true, as I previously replied to the list (but which never appeared). The standard is ISO/IEC 14882, approved by ANSI on 7/27/98 and available from www.ansi.org. > http://www.maths.warwick.ac.uk/cpp/pub/wp/html/cd2/ > ftp://research.att.com/dist/c++std/WP/CD2/ > > The file "body.pdf" is most important, but "content.pdf", "index.pdf", > are very useful, "coversheet.pdf" and "forward.pdf" are both one page > announcement. > I heard that we can get a paper copy by sending a request to > > Standards Secretariat > CBEMA > 311 First St NW, Suite 500 > Washington, DC 20001 > > Ask for the latest version of `Working Paper for Draft Proposed American > National Standard for Information Systems -- Programming Language C++'. > I do not know if they need money, and how much it will cost. > > 2. In the C++ standard above, there was a Standard library, the "Standard > Template Library(STL)" is a part of the "Standard library", but I think the > STL is much useful for Computational Chemists. Yes, containers and iterators are covered by the ANSI/ISO C++ Standard. Nick ============================================================================ Nicholas A. Nystrom, Ph.D. Pittsburgh Supercomputing Center Scientific Specialist Mellon Institute Building email: nystrom@psc.edu 4400 Fifth Avenue voice: +1 412-268-1592 fax: -5832 Pittsburgh, PA 15213 USA ============================================================================ From chemistry-request@www.ccl.net Fri Jan 15 18:03:24 1999 Received: from bioc1.msi.com (bioc1.msi.com [146.202.0.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id SAA19957 Fri, 15 Jan 1999 18:03:23 -0500 (EST) Received: by bioc1.msi.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA07493; Fri, 15 Jan 99 15:02:24 -0800 Received: from win95-pc.msi.com(146.202.3.194) by bioc1.msi.com via smap (V2.0) id xma007484; Fri, 15 Jan 99 15:02:09 -0800 Message-Id: <3.0.32.19990115150349.00c22ba0@146.202.0.225> X-Sender: tvd@146.202.0.225 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Fri, 15 Jan 1999 15:03:51 -0800 To: CHEMISTRY@www.ccl.net From: Ton van Daelen Subject: MSI's C2SDK available free of charge Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi to all - MSI recently announced it will provide its Cerius2 Software Developer's Kit (C2SDK) free of charge to the scientific community. 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P: -1-619-799-5329 (*)/ (*) 9685 Scranton Road F: -1-619-458-0136 /\/\/\/\/\/\ San Diego, CA 92121 W: http://www.msi.com The Cerius2 software developer's kit is now available free-of-charge Visit http://www.msi.com/support/sdk/ to sign up for a copy