From DSMITH@uoft02.utoledo.edu Wed Jan 27 18:44:21 1993 Date: Wed, 27 Jan 1993 23:44:21 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: referencing network help in an article To: chemistry@ccl.net Message-Id: <01GU15721B1K0017TM@UOFT02.UTOLEDO.EDU> Some short time ago I posted some questions to the net about Jahn-Teller distortions, and received quite a lot of good advice and help. It turned out that our system was better described as a psuedo-J-T or second order J-T distortion. The article of interest has now appeared in the Journal of Organic Chemistry, 1992, 58(1), 6-8. I have thanked the "many readers of the OSC Chemistry mail exploder for their input and suggestions relating to this problem" in footnote/reference 11. Thanks again. Doug Smith Assistant Professor of Chemistry The University of Toledo (still and for now) Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu P.S. In reply to those who have asked, and to those who have expressed concern, the jury is still out on the tenure decision. From ivan@gandalf.ciam.unibo.it Thu Jan 28 11:05:59 1993 Date: Thu, 28 Jan 1993 10:05:59 +0100 From: ivan@gandalf.ciam.unibo.it (Ivan Rossi) Message-Id: <9301280905.AA12617@gandalf.ciam.unibo.it> To: chemistry@ccl.net Subject: RE: AVS->Mac Andy Jacobson writes: "I have the task of converting AVS image files ("image.x") to .PICT files... ...If there is a program that will take "image" format files and do the whole conversion to .PICT (whatever that is supposed to be), I could really use it." It exists, it is an AVS module called "write any image", that makes a nice couple with the "read any image" module. Using them you can convert from and to a lot of image formats. They can be downloaded from the ftp site at ncsc.org Ivan Rossi Department of Chemistry "G. Ciamician" University of Bologna - Italy Tel. ++39-51-259495 Fax ++39-51-259456 e-mail ivan@gandalf.ciam.unibo.it From adrian@minke.iasos.utas.edu.au Thu Jan 28 15:31:15 1993 Date: Thu, 28 Jan 93 20:31:15 EST From: adrian@minke.iasos.utas.edu.au (Adrian Hassal Lewis) Message-Id: <9301280931.AA10866@minke.iasos.utas.edu.au> To: chemistry@ccl.net Subject: email for Spartan/Wavefunction/W. Hehre Hello all and sorry about this, I'm trying to find an email contact for Wavefunction Inc. or Warren Hehre's group. I appear to have lost the address that I had at one stage and I have been completely unable to find it again using WHOIS & NETFIND. (or in my old email for that matter) Thanks in advance Adrian From J_BROWN@uvmvax.uvm.edu Thu Jan 28 03:40:00 1993 Date: Thu, 28 Jan 1993 08:40 EST From: J_BROWN@uvmvax.uvm.edu Subject: response to the xlisp manual request posted last week To: chemistry@ccl.net Message-Id: <01GU1O334XSG000VOL@uvmvax.uvm.edu> To whom it may concern: About a week ago, someone posted a question with respect to obtaining a copy of xlisp with a manual. I purchased a copy of xlisp from a public domain library some years ago. I have un-pkzipped it and found that it is an early copy of xlisp (ca. 1982). It contains both the public domain version (eg, the "trial" version) program and manual. Since it is public domain and/or shareware, I can mail it (US Post Office, NOT e-mail) to the person who requested it if they still want it. Please provide your name (full name) and a mailing address if you are still interested in it. I would try to get it out to you the weekend after I receive the request. Jay Brown From davis@adenosine.pharm.utah.edu Thu Jan 28 04:49:59 1993 Date: Thu, 28 Jan 93 11:49:59 -0700 From: davis@adenosine.pharm.utah.edu (Darrell R. Davis) Message-Id: <9301281849.AA08253@adenosine.pharm.utah.edu> To: chemistry@ccl.net Subject: Charmm Documentation We have a new version of the MSI Quanta/Charmm package. The problem is that the Charmm documentation provided by MSI is relatively limited. We would like to know how to get complete documentation on the latest Charmm version so we can take advantage of all the nifty new features. Thanks, -------------------------------------------------------------- Darrell R. Davis Assistant Professor Medicinal Chemistry University of Utah SLC, UT 84112 (801) 581-7006 FAX: 581-7087 davis@adenosine.pharm.utah.edu -------------------------------------------------------------- From caves@tammy.harvard.edu Thu Jan 28 09:47:36 1993 Message-Id: <9301281947.AA12022@tammy.harvard.edu> To: chemistry@ccl.net Subject: CAS citation to bibtex format conversion Date: Thu, 28 Jan 93 14:47:36 -0500 From: caves@tammy.harvard.edu Anyone have any tools for conversion of CAS citation format to that used by bibtex (.bib) ? (awk,perl,emacs,you name it...) thanks, Leo From morris@gnl2.ucdavis.edu Thu Jan 28 07:28:31 1993 Date: Thu, 28 Jan 1993 15:28:31 PST From: VOODOO CHILE To: chemistry@ccl.net Message-Id: <009674A9.54574960.2527@gnl2.ucdavis.edu> Subject: Population Analysis in Gaussian Hello Netters, I hope this is not too basic a question. I am in the process of analyzing the output from an opt=full job using Gaussian 86. I have the general understanding that the critical information as to the nature of the occupied orbitals can be deduced from the M.O. coefficients and that the orbital occupations can be derived from the M.O. densities by squaring the magnitudes. Two questions: 1. What do the I and O in parenthesis mean explicitly in the M.O. coefficient listings? e.g. 2PZ(I) or 2PZ(O) 2. Are my above basic assumptions correct, and where can I find a resource that explains the procedures for obtaining the most from a pop=full calculation and the reliability of the information to be obtained thanks, in advance. Vernon R. Morris Dept. of Chemistry Univ. of Calif. - Davis