From chemistry-request@www.ccl.net Thu Oct 22 00:07:43 1998 Received: from xplain.com (xplain.com [131.161.38.14]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id AAA15155 Thu, 22 Oct 1998 00:07:41 -0400 (EDT) Received: from [131.161.38.102] (131.161.38.102) by xplain.com with ESMTP (Eudora Internet Mail Server 2.2); Wed, 21 Oct 1998 21:07:11 -0700 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" ; format="flowed" X-Sender: nick@mail.mactech.com Message-Id: In-Reply-To: References: Date: Wed, 21 Oct 1998 21:06:49 -0700 To: Kieran Lim , chemistry@uniserve.edu.au, chemistry@www.ccl.net, molecular-dynamics-news@mailbase.ac.uk, spectroscopy-group@mailbase.ac.uk From: Nick DeMello Subject: Re: CCL:a good graphing analysis package? I'd like to second the suggestion you take a look at Mathematica. It's an incredibly powerful and adaptable calculation and graphics programming environment. Since you specifically asked about print quality graphics let me also toss into the mix the suggestion that you explore an add on for Mathematica made by Conix called "Conix 3D Explorer"--it's an OpenGL based rendering engine. When used with Mathematica you can create some truly spectacular, print quality, images --makes eye catching 3D plots. (FYI, I'm not associated with either Wolfram or Conix --just enthusiastic about the tools they offer) At 2:31 PM +0800 10/21/98, Paul Abbott wrote: >At 2:04 PM +0800 21/10/98, Kieran F Lim (Lim Pak Kwan) wrote: > >>We are seeking a dual platform (Mac and PC) graphing and analysis >>package. This should have the ability to do >> - curve fitting (including user-defined functions) >> - 2-d and 3-d plots >> - plots suitable for insertion into both hardcopy and electronic >> documents (not everthing does the latter well!) >> >>Can you recommend a package based on your experiences? > >Mathematica does all of these things well (and more). You can find out >more about Mathematica at > > http://www.wolfram.com > >Some examples of chemistry applications of Mathematica can be found at > > http://www.wolfram.com/engineering/users.html > >and some research papers in Chemistry and Chemical Engineering that have >used Mathematica are listed at > > http://www.wolfram.com/papers/chem.html > >In addition, I find it to be an excellent teaching tool. Hope this helps. > >Cheers, > Paul > > >____________________________________________________________________ >Paul Abbott Phone: +61-8-9380-2734 >Department of Physics Fax: +61-8-9380-1014 >The University of Western Australia >Nedlands WA 6907 mailto:paul@physics.uwa.edu.au >AUSTRALIA http://www.physics.uwa.edu.au/~paul > > God IS a weakly left-handed dice player >____________________________________________________________________ > > > >-------This is added Automatically by the Software-------- >-- Original Sender Envelope Address: chemistry-request@www.ccl.net >-- Original Sender From: Address: paul@physics.uwa.edu.au >CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator >MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 >Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html ____Nicholas C. DeMello, Ph.D.________________________________________ Editor of MacTech Magazine, for Macintosh Developers and Programmers http://www.mactech.com/ _/ _/ _/ _/_/_/ _/ _/ _/_/ _/ _/ _/ _/ _/_/_/ mailto:editor@mactech.com _/ _/_/ _/ _/ _/ _/ http://www.nick.demello.com/ _/ _/ _/ _/_/_/ _/ _/ From chemistry-request@www.ccl.net Thu Oct 22 08:44:31 1998 Received: from theory.tc.cornell.edu (THEORY.TC.CORNELL.EDU [128.84.30.174]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id IAA03471 Thu, 22 Oct 1998 08:44:31 -0400 (EDT) Received: from ren.tc.cornell.edu (REN.TC.CORNELL.EDU [128.84.244.22]) by theory.tc.cornell.edu (8.8.4/8.8.3/CTC-1.0) with SMTP id IAA22083 for ; Thu, 22 Oct 1998 08:44:31 -0400 Sender: richard@tc.cornell.edu Message-ID: <362F28AE.2043@tc.cornell.edu> Date: Thu, 22 Oct 1998 08:44:30 -0400 From: Richard Gillilan X-Mailer: Mozilla 2.02 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Re: CCL:a good graphing analysis package? References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Nick DeMello wrote: > > I'd like to second the suggestion you take a look at > Mathematica. It's an incredibly powerful and adaptable > calculation and graphics programming environment. I'll put in a vote for Matlab. Although both of these packages now have similar functionality, Matlab started as a numerical analysis package and has retained leadership in this area (those who are more familiar with Mathematica, please feel free to argue). Mathematica began as a symbolic math package and has pretty good 2D and 3D graphics by comparison. I really like Matlab's scripting language however. It's open API allows us to integrate it tightly with other code. Recent introduction of more advanced data structures etc. is very appealing too. One can also convert Matlab scripts into C code for better performance. Why have all the overhead for symbolic math when you really want to do numerical operations like curve fitting? Just my personal preference. Richard Gillilan Cornell Theory Center From chemistry-request@www.ccl.net Thu Oct 22 10:38:36 1998 Received: from idun.phc.chalmers.se (idun.phc.chalmers.se [129.16.97.44]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA07495 Thu, 22 Oct 1998 10:38:29 -0400 (EDT) Received: from fkrs2.phc.chalmers.se (fkrs2.phc.chalmers.se [129.16.97.48]) by idun.phc.chalmers.se (8.8.8/8.8.7) with ESMTP id PAA17565 for ; Thu, 22 Oct 1998 15:38:29 +0100 Received: (from svedung@localhost) by fkrs2.phc.chalmers.se (8.8.8/8.8.8) id QAA13610; Thu, 22 Oct 1998 16:38:28 +0200 Date: Thu, 22 Oct 1998 16:38:27 +0200 (MDT) From: Harald Svedung To: chemistry@www.ccl.net Subject: alkale ff-derivatives? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello CCLers, I wonder if someone have derived the first cartesian derivative of the empirical force field by J. L. M. Dillen, J.Comput.Chem., 16, (1995), 595. Any hint is welcome. :-) /Harald Harald Svedung (M.Sc.) phone: +46-31-7722816 Department of Chemistry fax: +46-31-167194 Physical Chemistry home phone: +46-31-240897 Goeteborg University home e-mail: harald.svedung@svedung.pp.se SE-412 96 Goeteborg, Sweden www.che.chalmers.se/~svedung/ From chemistry-request@www.ccl.net Wed Oct 21 04:04:42 1998 Received: from mserv.rug.ac.be (mserv.rug.ac.be [157.193.40.37]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA00783 Wed, 21 Oct 1998 04:04:37 -0400 (EDT) Received: from hartree1.rug.ac.be (hartree1.rug.ac.be [157.193.91.8]) by mserv.rug.ac.be (8.9.0/8.9.0) with SMTP id KAA20304 for ; Wed, 21 Oct 1998 10:04:31 +0200 (MET DST) Received: by hartree1.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA06800; Wed, 21 Oct 1998 10:02:21 +0200 Date: Wed, 21 Oct 1998 10:02:20 +0200 (DFT) From: Patrick Bultinck To: CCL Subject: IGOR lookalike for PC ? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII PC program similar to IGOR for Mac ? Dear, Somewhat similar maybe to a just posted question, but our lab has stopped putting money in Apple Macs, and is completely switching to Win/PC's, and I would like to know if anybody could share me with an opinion on what package for PC has similar qualities for graphing etcetera. The program should allow some scripting in a relatively straightforward way, because we use interpreting scripts for spectrometer-generated data. Thanks, Patrick Bultinck University of Ghent Belgium From chemistry-request@www.ccl.net Wed Oct 21 04:51:20 1998 Received: from hotmail.com (f195.hotmail.com [207.82.251.84]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA08012 Wed, 21 Oct 1998 04:51:19 -0400 (EDT) Received: (qmail 11259 invoked by uid 0); 21 Oct 1998 08:50:49 -0000 Message-ID: <19981021085049.11258.qmail@hotmail.com> Received: from 202.154.6.52 by www.hotmail.com with HTTP; Wed, 21 Oct 1998 01:50:49 PDT X-Originating-IP: [202.154.6.52] From: "noviani rustanto" To: chemistry@www.ccl.net Subject: Bioavailability of different dosage form Content-Type: text/plain Date: Wed, 21 Oct 1998 01:50:49 PDT Dear Sir, I need the information about comparison bioavailability of different dosage form (capsule and tablet), especially in controlled release dosage form. If I have similar dissolution profile between tablet and capsule, can we predict that both are bioequivalence ? How can we predict the bioavailability from the dissolution profile if we know the originator product's dissolution profile? Could you inform us ? Best regard, Vian ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com From chemistry-request@www.ccl.net Wed Oct 21 08:20:05 1998 Received: from excitepost.co.uk (excitepost.whowhere.com [209.1.236.7]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id IAA10936 Wed, 21 Oct 1998 08:19:51 -0400 (EDT) Received: from Unknown/Local ([?.?.?.?]) by mailexcite.com; Wed Oct 21 05:19:15 1998 To: chemistry@www.ccl.net Date: Wed, 21 Oct 1998 05:19:15 -0700 From: "Zilvinas Rinkevicius" Message-ID: Mime-Version: 1.0 X-Sent-Mail: off X-Mailer: MailCity Service Subject: VIS/UV spectra calculations X-Sender-Ip: 193.219.61.9 Organization: MailExcite (http://www.mailexcite.com:80) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello all! I interested in software semiempirical or ab initio (free software) for VIS, UV spectre calculations of big molecules (100-200 atoms). Any suquestions? Z. Rinkevicius, Kaunas Technology University. Free web-based email, Forever, From anywhere! http://www.mailexcite.com From chemistry-request@www.ccl.net Wed Oct 21 09:51:20 1998 Received: from cnve.rz.uni-jena.de (root@ns2.uni-jena.de [141.35.1.32]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA25825 Wed, 21 Oct 1998 09:51:19 -0400 (EDT) Received: from al.bundy.uni-jena.de (al.bundy.uni-jena.de [141.35.147.40]) by cnve.rz.uni-jena.de (8.9.1a/8.9.1) with SMTP id PAA13143 for ; Wed, 21 Oct 1998 15:51:16 +0200 (MESZ) Message-Id: <199810211351.PAA13143@cnve.rz.uni-jena.de> Received: by al.bundy.uni-jena.de (1.37.109.4/16.2) id AA07942; Wed, 21 Oct 98 15:18:58 +0100 From: Michael Braeuer Subject: solvation free enegiresDrgies To: CHEMISTRY@www.ccl.net Date: Wed, 21 Oct 98 15:18:58 MET Mailer: Elm [revision: 70.85] Hi, I'm looking for the solvation free energies of CO2, HCO3- and some small anions. Any hint where I should start searching ? Thanks Michael From chemistry-request@www.ccl.net Wed Oct 21 15:48:50 1998 Received: from dirac.chem.jyu.fi (eloranta@dirac.chem.jyu.fi [130.234.8.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA21233 Wed, 21 Oct 1998 15:48:49 -0400 (EDT) Received: (from eloranta@localhost) by dirac.chem.jyu.fi (8.8.7/8.8.7) id WAA01355 for chemistry@www.ccl.net; Wed, 21 Oct 1998 22:48:51 +0300 From: Jussi Eloranta Message-Id: <199810211948.WAA01355@dirac.chem.jyu.fi> Subject: Problems with QCISD(TQ) in gaussian 94 To: chemistry@www.ccl.net Date: Wed, 21 Oct 1998 22:48:51 +0300 (EEST) Content-Type: text Dear netters, I am performing some QCISD(TQ) calculations with gaussian 94. I employ aug-cc-pvqz level basis set accompanied by the ECP basis from the Stuttgart group (with some diffuse gaussians added). The calculations are run on Linux/Intel system (although initial tests show that the similar problem shows up on SGI too). The system has enough disk space and memory. The calculation completes the HF part normally but at the CI state I get the following error message: Second half transformation complete. ModeAB= 1 MOrb= 100 LenV= 5660016 LASXX= 12327261 LTotXX= 12327261 LenRXX= 36057000 LTotAB= 0 MaxLAS= 36057000 LenRXY= 0 NonZer= 35309600 LenScr= 58624416 LnRSAI= 0 LnScr1= 0 MaxDsk= -1 Total= 143104716 SrtSym= F OPERATION ON FILE OUT OF RANGE. FILEIO: IOPER= 1 IFILNO(1)=-19999 LEN= 0 IPOS=-3484500 Q= -1073746480 After this a rather length dump of some internal stuff is given and then at the end of the file: number 0 base 1024 end 65536 end1 65536 wr pntr 1024 rd pntr 1024 Error termination in NtrErr: NtrErr called from FileIO. So the question is: any hints what the problem is and any solutions? Another thing is that when I try to do CCSD(TQ) calculation I just get a strange message at CI stage: UMP5: MDV= 2000000. Illegal Method for l915. Method = 7 Error termination via Lnk1e in /usr/local/g94/l915.exe. Job cpu time: 0 days 1 hours 13 minutes 6.4 seconds. File lengths (MBytes): RWF= 212 Int= 0 D2E= 0 Chk= 1 Scr= 1 I did look at l915.F and it appears that the link terminates at the beginning if method = 7. There are, however, tests for method being equal to 7 occur after that point in the code?! (this is with g94) Best regards, Jussi Eloranta Department of Chemistry University of Jyvaskyla Finland ps. We also did try running a similar job with g98 on SGI machine and got a same type error. I still have to investigate it further. From chemistry-request@www.ccl.net Thu Oct 22 17:40:53 1998 Received: from mach-pc3.mse.uiuc.edu (root@mach-pc3.mse.uiuc.edu [128.174.229.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA20234 Thu, 22 Oct 1998 17:40:52 -0400 (EDT) Received: from mach-pc3.mse.uiuc.edu ([127.0.0.1]) by mach-pc3.mse.uiuc.edu with esmtp (ident kilian using rfc1413) id m0zWSS7-00003MC (Debian Smail-3.2 1996-Jul-4 #2); Thu, 22 Oct 1998 16:39:27 -0500 (CDT) Sender: kilian@www.ccl.net Message-ID: <362FA60E.DAB955BA@mach-pc3.mse.uiuc.edu> Date: Thu, 22 Oct 1998 16:39:26 -0500 From: Karland X-Mailer: Mozilla 4.06 [en] (X11; I; Linux 2.0.30 i586) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: ab initio studies of SiH3 + Si2H6? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello, I'm doing Gaussian 98 studies of SiH3 insertion into the Si-Si bond in Si2H6, and would like to find any previous ab initio studies. (A search of the INSPEC data base here at UIUC turned up nothing). Please reply off list with any information. Thanks. Sincerely, Karland Kilian University of Illinois at Urbana-Champaign kilian@loki.physics.uiuc.edu