From chemistry-request@server.ccl.net Sun Aug 15 11:56:45 1999 Received: from swan.prod.itd.earthlink.net (swan.prod.itd.earthlink.net [207.217.120.123]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA20756 for ; Sun, 15 Aug 1999 11:56:45 -0400 Received: from paulie (dialup-166.90.69.228.Chicago1.Level3.net [166.90.69.228]) by swan.prod.itd.earthlink.net (8.9.3/8.9.3) with SMTP id IAA08922; Sun, 15 Aug 1999 08:52:34 -0700 (PDT) From: "Slawomir Z. Janicki" To: "GAMESS Users" , "CCL" Subject: Summary: Spin density from a GUGA calculation? Date: Sun, 15 Aug 1999 10:52:39 -0500 Message-ID: <000001bee736$339f22f0$e4455aa6@paulie> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 A while ago I asked the following question: >Is there a way to calculate spin density from a GUGA-based CASSCF wavefunction (GAMESS >package)? I would like to calculate the spin density for triplets and open shell >singlets. I have received only one answer: >From: noj malcolm [mailto:noj_malcolm@hotmail.com] >Sent: Monday, August 09, 1999 4:27 PM >To: janicki1@earthlink.net >Subject: guga spin density >Slawomir, > I don't know about this in Gamess , but in general this is a non-trivial >thing to do, I know that it is possible in MOLCAS3 and above, and it is >achieved by transforming to a determinant basis. >If you get any positive response, or good references for this I would be >interested to get a summary. >noj Slawomir Janicki janicki1@earthlink.net From chemistry-request@server.ccl.net Sun Aug 15 13:01:08 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA20972 for ; Sun, 15 Aug 1999 13:01:08 -0400 Received: from hpamraaa.compuserve.com (ah-img-rel-1.compuserve.com [149.174.217.152]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id MAA20101 for ; Sun, 15 Aug 1999 12:56:57 -0400 (EDT) Received: (from mailgate@localhost) by hpamraaa.compuserve.com (8.8.8/8.8.8/HP-REL-1.2) id MAA14398 for chemistry@www.ccl.net; Sun, 15 Aug 1999 12:56:28 -0400 (EDT) Sender: tony@acdlabs.com Received: from noteb-tony.acdlabs.com (ppp01.acdlabs.com [207.176.233.41]) by hpamraaa.compuserve.com (8.8.8/8.8.8/HP-REL-1.2) with SMTP id MAA14302; Sun, 15 Aug 1999 12:56:13 -0400 (EDT) Message-Id: <3.0.6.32.19990815130207.007b92e0@mail.acdlabs.com> X-Sender: tony@mail.acdlabs.com X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Sun, 15 Aug 1999 13:02:07 -0700 To: chemed-l@atlantis.uwf.edu, "COMP-CHEM-LIST (CCL)" From: Tony Williams Subject: Chemdraw or ChemWindow Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" One other option that was missed was the Chemsketch FREEWARE available from www.acdlabs.com/download which includes a tautomer identifier, 3D optimization engine, 3D viewer, programming language (ChemBasic), Spectral viewer for experimental spectra and many additional options. There have been over 24,000 downloads (http://www.acdlabs.com/chsk_ann.html) and site licences are available (info@acdlabs.com). There is also an online discussion group for users to exchange questions and comments ChemSketch 4.0 FREEWARE For description see: http://www.acdlabs.com/products/chem_dsn_lab/chemsketch/ For download see: http://www.acdlabs.com/download ChemSketch is designed to be used on its own for drawing chemical structures, reactions, schematic diagrams or integrated with other ACD applications and as the front end to our software. Able to import Windows Metafile, MDL MOL, CS ChemDraw, or ISIS/Sketch BIN file. Export Bitmap, TIFF, Metafile, MOL, Paintbrush, ISIS/Sketch, GIF , and ChemDraw. Fully loaded with useful pre-drawn structures including lab equipment, DNA/RNA building kit, amino acids etc. Structures can be 2D "cleaned" as well as 3D optimized using ACD's powerful algorithm. Publish a professional quality report from within ChemSketch or drag drop structures/text into MS applications i.e. MS Word. >From now until the end of October the FREE Ilab add-on allows generation of IUPAC names, prediction of LogP, pKa, CNMR spectra, HNMR spectra and many other properties. http://www.acdlabs.com/download/ilab_addon.html ChemSketch is seamlessly integrated with ACD/3D Viewer. ACD/3D Viewer http://www.acdlabs.com/products/chem_dsn_lab/chemsketch/3d/ For download see: http://www.acdlabs.com/download will display and print any 2D or optimized 3D chemical structure from the ChemSketch tablet or imported 3D MOL file. View your 3D structure as a wire frame, stick, ball and stick, disk, dot or spacefill model. The user is also given the ability to calculate atomic distance, bond angle and torsion angle. Viewing Software ACD SpecViewer allows the user to view and print processed NMR, IR, MS, Raman, UV, or NIR spectra. When used in tandem with ACD/ChemSketch the user has the ability to attach structure and text to a spectrum and produce exampolary final reports. Free to download from: http://www.acdlabs.com/download/specview.html Message-Id: <4.1.19990814075028.0092b560@mail.harvardwestlake.com> Date: Sat, 14 Aug 1999 08:00:07 -0700 To: chemed-l@atlantis.uwf.edu From: "Stephen R. Marsden" Subject: Re: Chemdraw vs. Chemwindow Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" One option which was not mentioned is Molecules 3D from Molecular Arts (free 'nagware' web version:: http://www.molecules.com/m3d25web.shtml). I am planning to use this with my students this year for the first time (it is very inexpensive;I think we paid about $700 for a 30 station network license). What I liked most about it compared to others I looked at (besides the cost :-) was the Lewis Coach feature. Rather than requiring students to learn a bunch of specific things for using the program it guides them through the construction of a Lewis structure for their molecule, including the assignment of formal charges. Once that is done the model is complete and can be viewed in a variety of formats, rotated, exported, etc. So there is a real connection with what students have already learned about drawing 2D structures, electron "placement" and so on. I'm still a novice using it but it seems like an appropriate approach for introductory level students. A possible added advantage is that students with computers at home could download the web version for free and be able to do some work at home. Steve Marsden all replies to smarsden@earthlink.net Chemistry Home Page ICQ# 2974668 From chemistry-request@server.ccl.net Mon Aug 16 09:25:29 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA26118 for ; Mon, 16 Aug 1999 09:25:28 -0400 Received: from aurora.nal.usda.gov (aurora.nal.usda.gov [192.54.138.38]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id JAA02639 for ; Mon, 16 Aug 1999 09:21:04 -0400 (EDT) Received: from cliff.nal.usda.gov ([192.54.138.2]) by aurora.nal.usda.gov with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2448.0) id QAF4KCWT; Mon, 16 Aug 1999 09:25:24 -0400 Received: (from srheller@localhost) by cliff.nal.usda.gov (8.8.8+Sun/8.8.8) id JAA20854; Mon, 16 Aug 1999 09:22:33 -0400 (EDT) Date: Mon, 16 Aug 1999 09:22:32 -0400 (EDT) From: "Stephen R. Heller" To: jcicshelp , chemweb@ic.ac.uk, chminf-l@listserv.indiana.edu, orgchem@extreme.chem.rpi.edu Subject: Software to review Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII August 16, 1999 Subject: Computer Software for Review As the Software Review Editor for the ACS Journal of Chemical Information and Computer Science (JCICS) I often get software for review in the journal. I have one (1) new software product for review. I am looking for a person who is willing to review this software product. In return for the review which is published in JCICS you get to keep the software or database. The review should be completed in 1-3 months. The length of the review is 4-10 double spaced typed pages. Sample reviews can be found in most of the recent issues of JCICS. Please try to give me some (short) reason to choose you over another person. DO NOT SAY YOU WILL REVIEW ANYTHING I HAVE AVAILABLE. Messages with such replies are trashed! I have tried this approach for about the past seven years and it is working reasonably well. (REMINDER: For those who haven't finished your reviews of software sent months and months ago, this last sentence does not apply to you!) As a result, I am continuing this new method to find reviewers using this e- mail/user group system. I reserve the right to abandon this if it is a problem, or inappropriate. I will not notify people if I have found a reviewer. If you don't hear from me within a few days I have chosen someone else to review the particular package. As I get many, many, (too many) replies to this message, please do not respond after 20 August 1999 (Friday), as I am sure the software will be gone by then. I can be reached on Internet (SRHELLER@NAL.USDA.GOV). PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE, and FAX NUMBER!!! (I often send the software by Federal Express.) Without this information I WILL NOT consider your request. Steve Heller The package I now have is: It is an HNMR and CNMR prediction software program that can be used with ISIS/Draw. It is from Upstream Solutions GmbH. Versions for Win NT and Win 95 are available. The person who will review the program will download it from the ChemChem site (www.chemweb.com/mall - it is item #17) where it is available and I will send that person a key is to turn it to a full working full version. Steve Heller Stephen R. Heller, Ph. D. Guest Researcher NIST/SRD, Mail Stop: 820/113 100 Bureau Drive 820 Diamond Avenue, Room 101 Gaithersburg, MD 20899-2310 USA Phone: 301-975-3338 FAX: 301-926-0416 E-mail: srheller@nal.usda.gov WWW: www.hellers.com/~steve From chemistry-request@server.ccl.net Mon Aug 16 17:51:13 1999 Received: from tucc-exchange.trinity.edu (Tucc15.Tucc.Trinity.Edu [131.194.151.15]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA02715 for ; Mon, 16 Aug 1999 17:51:12 -0400 Received: by Tucc15.Tucc.Trinity.Edu with Internet Mail Service (5.5.2448.0) id ; Mon, 16 Aug 1999 16:44:41 -0500 Message-ID: <97C6BB73EB6DD211B2F400A0C9EA043201D1C96E@Tucc15.Tucc.Trinity.Edu> From: "Bachrach, Steven" To: "'chemistry@ccl.net'" Subject: IJC back in service Date: Mon, 16 Aug 1999 16:44:33 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2448.0) Content-Type: text/plain; charset="iso-8859-1" The Internet Journal of Chemistry web server is back online. Access is at http://www.ijc.com/ If you get no response, it may be that the name has not yet fully propogated through the DNS system. Please try the full IP address then http://131.194.136.143/ Obviously, the IP name will be simpler and if the server should move again, the IP name will remain the same. Steve -- Steven Bachrach ph: (210)999-7379 Department of Chemistry fax: (210)999-7569 Trinity University 715 Stadium Drive San Antonio, TX 78212 steven.bachrach@trinity.edu