From rwoods@biop.ox.ac.uk Mon Jun 14 11:00:13 1993 Date: Mon, 14 Jun 1993 10:00:13 +0100 From: rwoods@biop.ox.ac.uk To: chemistry@ccl.net Message-Id: <0096E023.2991DA20.2433@biop.ox.ac.uk> Subject: Re: Restricted vs Unrestricted Wavefunctions Dear Netters, In response to Dave Ewings question regarding spin contamination in semiempirical wavefunction I would just like to mention that I ran into the same problem when I incorporated a finite perturbation routine into MOPAC6.0. In some spin systems, notably those involving unsaturated carbon-carbon bonds and those involving nitro groups I could not get SCF convergence with a UHF-wavefunction regardless of the Hamiltonian (AM1, PM3 etc.). An examination of the values of S^^2 indicated that the wavefunctions were converging slowly, but actually diverged when MOPAC automatically applied any of its built-in "convergers". These convergers are applied when certain criteria such as the number of SCF-cycles have been passed. When I altered the code so that the automatic use of convergers such as "PULAY" and "CAMP-KING" was avoided the SCF slowly converged. I have been told that spin contamination in NDDO methods is an accepted draw-back. I would be very interested to hear if anyone else has explored methods of correcting this problem. Best wishes, Rob Woods Robert J. Woods, Ph.D. Glycobiology Institute Department of Biochemistry University of Oxford South Parks Road Oxford, OX1 3QU From CLETNER@DESIRE.WRIGHT.EDU Fri Jun 14 04:20:17 1993 Date: 14 Jun 1993 08:20:17 -0400 (EDT) From: CLETNER@DESIRE.WRIGHT.EDU Subject: *.Z files To: CHEMISTRY@ccl.net Message-Id: <01GZD15KB542000C01@DESIRE.WRIGHT.EDU> Hi netters, I have obtained some files with FTP that have names of the form "*.Z". I think these are compressed. How do I uncompress these on a VMS box? Thanks Chuck Charles Letner Wright State University Dayton, OH 45435 e-mail: cletner@desire.wright.edu For those in the MAC/PC debate: It's not the machine, it's the user. From srheller@asrr.arsusda.gov Fri Jun 14 07:23:00 1993 Message-Id: <199306141523.AA28454@oscsunb.ccl.net> Date: 14 Jun 93 11:23:00 EDT From: "STEPHEN R. HELLER" Subject: Software for review To: "chemed-l" 14 June, 1993 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 now have some packages in hand (see below) and I am looking for people who are willing to review the software. In return for the review you get to keep the software. The review should be completed in 1-2 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. I have tried this approach for over one year and it is working reasonably well. (For those who haven't finished your reviews of software sent 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 hope it continues to work. 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 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 15 June (Tuesday), as I am sure the software will be gone by then. I can be reached on INTERNET (SRHELLER@ASRR.ARSUSDA.GOV), or if necessary, by phone at 301-504-6055 or FAX at 301-946-2704. PLEASE BE SURE TO INCLUDE AN STREET ADDRESS, PHONE and FAX NUMBER!!! (I send the software by Federal Express.) Steve Heller The packages I now have are: 1. ChemPrint, Version 2.0, for the IBM PC, from Tripos. A program ("desktop tool") running under Windows for making high-quality illustrations of chemical drawings. 2. STN Express for the Mac, version 3.12. From CHEM8@VAXA.YORK.AC.UK Mon Jun 14 16:12:54 1993 Message-Id: <199306141937.AA02735@oscsunb.ccl.net> Date: Mon, 14 Jun 93 20:38 BST From: "John Waite, Tel 1-7238958, N.H.R.F., Vas. Konstantinou 48, Athens 116-35" To: CHEMISTRY Subject: REQUIRED, an ab-initio STO diatomic program Dear Collegues, An ab-initio STO DIATOMIC, or larger, R(U)HF program is required, preferably, but not essentially, that also calculates the dipole moment matrices. Would anyone having such a code and who is willing to share it please contact John Waite, The National Hellenic Research Foundation, Vas. Konstantinou 48, Athens 116-35, Greece E-mail: chem8@vaxa.york.ac.uk Unfortunately I have no funds to pay for this, but will acknowledge any use in the usual way. Hopefully, John From randy@iris89.biosym.com Mon Jun 14 07:18:19 1993 Message-Id: <9306142118.AA16862@iris89.biosym.com> To: "STEPHEN R. HELLER" Subject: Re: Software for review Date: Mon, 14 Jun 93 14:18:19 -0700 From: randy@iris89.biosym.com I would very much like to review both packages. If only one can be assigned, I'd prefer the STN for the Mac. Thank you. From S.L.ADKINS@LaRC.NASA.GOV Mon Jun 14 19:52:31 1993 Date: Mon, 14 Jun 1993 19:39:38 -0400 (EDT) From: SUSAN LEIGH ADKINS Subject: Follow-up on SOS from Pakistan To: sos - toxic waste , bthomson@web.apc.org, Message-Id: The following message is forwarded from Pakistan. It's a follow-up on an SOS received from Pakistan about a dangerous chemical. The original SOS was broadcast over several bulletin boards and many of you responded to the call for help. The SOS and the overwhelming response received from all over the world serves as a case study of how valuable the net can be to Developing Countries. ************************************* Susan L. Adkins Head, Reference Services Section Technical Library Mail Stop 185 Hampton, VA 23681 (804) 864-2390 s.l.adkins@larc.nasa.gov ************************************* ---------- Forwarded message ---------- ************************************************************* The Toxic Dump Episode and E-mail In the month of May, an unscrupulous operator had dumped about 2.5 tons of a highly toxic chemical substance, meta-dinitrobenzene near a railway station in Karachi. It was picked up by an unsuspecting godown owner as probably something useful. This person and his driver died as a result of inhaling the toxic fumes from the chemical. The local police impounded the material, and not knowing what it was -- they were lead into believing that it was potassium or sodium cyanide from the toxic effects that it had caused -- dumped it into the Lyari river, which has increasingly been turned into more of a sewage channel than a river. But by then the story had been reported in a national newspaper causing great concern among the environmentally conscious public. The IUCN Pakistan played a key role from then on in highlighting the potential hazards and the need for the safe disposal, or at least the detoxification of the material. It was taken out from the river and a sample of it tested under the IUCN's auspices in a well known research institute of chemistry. It was identified as meta- dinitrobenzene, a highly toxic and potentially explosive chemical. The various government and non-government agencies that were involved in this operation had little idea about the safe handling and disposal of the substance. We now come to a part of the story which is both heart warming and an indicator of what can be achieved through the medium of electronic mail (e-mail). The SDN Pakistan, on receiving this information from the IUCN sent an SOS via e-mail. This appeal for information and expert advice was put in some of the conferences, like en.toxics on PeaceNet and en.alerts on EcoNet of the Association of Progressive Communications (APC). The response was nothing short of overwhelming -- both through fax and e-mail. Though it was a rather technical question needing very specialized knowledge, more than 50 individuals and organizations responded with concrete suggestions and offers of help. There were responses from places as diverse as Brazil and Finland, Newzealand and Switzerland apart from more "expected" places like US, UK, Germany etc.. The respondents not only included US organizations like Environmental Protection Agency, American Lung Association, National Institute of Environmental Health and Sciences and experts in related fields, but also a number of students and concerned individuals, including Pakistani expatriates. Some of these concerned individuals went to the extent of searching commercial databases to retrieve useful information, while others sent comprehensive fact sheets (more than 20 pages in one instance) covering topics like the properties of the substance, how to handle it, known effects on human beings and possible ways of detoxification and disposal. Such information which is still trickling in, is enough to compile a small book on the subject. We thank all these individuals and organizations who expressed their concern and sent some really useful information. The story had a happy ending when the toxic material was safely incinerated under expert supervision. This episode highlights the importance of e-mail and other data networking services. Very few people in Pakistan have so far the opportunity to use e-mail, and because of the absence of any networking initiative, it turns out to be quite expensive for those who use it. As for news feeds and conferences, they are unheard of, and very few people have the resources and means (mainly for expensive international dial-up lines) to query the thousands of commercial databases even if they are aware of this vast resource of knowledge. Pakistan with its very narrow knowledge base needs to make an extensive use of all such resources. Expert knowledge has always been difficult to come by, but now it is well within one's grasp at a price which is not too high. To be able to do that, however, needs data communication services that we have mentioned. The Pakistan Telecom. Corporation should take a lead in providing these services at reasonable rates, which are routinely provided by the national PTT (Post, Telephone and Telegraph) Authority in better part of the world. But knowing from our experience, it would be far better if the government allows such value-added services to be provided by Public Data Networks that can be set up in the private sector. Hasan Rizvi, Sustainable Dev. Network (UNDP) POB 3099, Islamabad 44000, Pakistan FAX: 92-51-216909 ************************************************