From CBAS25@VAXA.STRATHCLYDE.AC.UK Fri Dec 11 15:41:00 1992 Message-Id: <199212111543.AA16692@oscsunb.ccl.net> Date: Fri, 11 Dec 92 15:41 GMT From: "CBAS25 ::P_BLADON ::CBAS25" To: CHEMISTRY Subject: Announcement of INTERCHEM Software Dear Netters, INTERCHEM is a general purpose molecular modelling program written by two chemists, Drs. Robin Breckenridge and Peter Bladon, at the University of Strathclyde. This easy to use yet powerful software runs on the Silicon Graphics workstations and is available from QCPE at a very nominal cost. To find more about the program, consult the interchem.note file in the Computational Chemistry List archives. To get a file via e-mail, send a line: send interchem.note from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET. The file can be also retrieved from anonymous ftp on www.ccl.net. ftp www.ccl.net (or ftp 128.146.36.48) Login: anonymous Password: your e-mail address ftp> cd pub/chemistry ftp> get interchem.note ftp> quit From dchin%emperor@harvard.harvard.edu Fri Dec 11 06:27:17 1992 Date: Fri, 11 Dec 92 11:27:17 -0500 From: dchin%emperor@harvard.harvard.edu (Donovan Chin) Message-Id: <9212111627.AA09929@emperor.harvard.edu> To: chemistry@ccl.net Subject: Thanks to all "Fortran Buffs" too numerous, subject says all. --DC =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=--=-=-=-=-=-=-=-= Donovan Chin Ph.d Phone: 617.496.6820 Fax: 617.495.9857 Harvard University e-mail dchin@emperor.harvard.edu Department of Chemistry 12 Oxford St. Cambridge, MA 02138, USA =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=--=-=-=-=-=-=-=-= From hogue@mosquito.den.mmc.com Fri Dec 11 08:59:42 1992 Date: Fri, 11 Dec 92 15:59:42 MST From: hogue@mosquito.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9212112259.AA00381@mosquito.den.mmc.com> To: chemistry@ccl.net Subject: d orbitals and magnatism Dear Netters: I noticed an interesting feature in the density matrix printouts for iron and nickel compounds that was absent from chrome or other inorganic or organic materials: all 5 d orbitals had two, or nearly two, electrons in levels well below the HOMO. There was a similar filling in antibonding orbitals. It seems logical to think that this double filling of d orbitals is related to these two elements` magnetic nature but how? Can someone enlighten me? Thanks, Pat Hogue From cramer@chemsun.chem.umn.edu Fri Dec 11 11:13:28 1992 From: "Christopher Cramer" Message-Id: <9212112313.AA08011@chemsun> Subject: QCPE Correction re AMSOL To: chemistry@ccl.net Date: Fri, 11 Dec 92 17:13:28 CST CORRECTION TO QCPE BULLETIN 12[4] (1992) 74. In the typesetting process of the QCPE Bulletin announcing AMSOL version 3.0.1, the name of one of the three co-authors was unfortunately deleted. The correct attribution should be: *** AMSOL (Version 3.0.1) by Christopher J. Cramer, Gillian C. Lynch and Donald G. Truhlar, University of Minnesota, Minneapolis, MN 55455-0431. *** We hope users of the net who have had the occasion to use our program will take note of this error in the event they require a formal citation. We regret any confusion caused by this unhappy coincidence. In that same spirit, we note that whether by accident or conscious sacrifice to the virtue of saving space, the following line from the "credits" was also deleted: *** (Based on AMPAC version 2.1 by D. A. Liotard, E. F. Healy, J. M. Ruiz, and M. J. S. Dewar) *** The relationship of AMSOL to AMPAC is such that we encourage its explicit recognition. Christopher J. Cramer Donald G. Truhlar