From wangyo \\at// CHIMCN.UMontreal.CA Fri Nov 17 11:50:09 1995 Received: from harfang.CC.UMontreal.CA for wangyo ^at^ CHIMCN.UMontreal.CA by www.ccl.net (8.6.10/950822.1) id LAA19138; Fri, 17 Nov 1995 11:43:44 -0500 Received: from chims1.CHIMCN.UMontreal.CA (chims1.CHIMCN.UMontreal.CA [132.204.11.106]) by harfang.CC.UMontreal.CA with ESMTP id LAA29374 (8.6.11/IDA-1.6); Fri, 17 Nov 1995 11:42:13 -0500 Received: by chims1.CHIMCN.UMontreal.CA (950215.SGI.8.6.10/5.17) id QAA02394; Fri, 17 Nov 1995 16:43:51 GMT Date: Fri, 17 Nov 1995 11:43:51 -0500 (EST) From: Wang Youliang Subject: Re: CCL:Uss and Upp To: "Hr Dr. S. Shapiro" cc: chemistry*- at -*www.ccl.net In-Reply-To: <54275.toukie {*at*} zui.unizh.ch> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 17 Nov 1995, Hr Dr. S. Shapiro wrote: > Dear Colleagues; > > Is anyone familiar with the abbreviations "Uss" and "Upp" as they might > apply to physical or quantum chemistry? They have units of eV, and may refer > to something relating to spectroscopy, but as of this writing I haven't been > able to find any useful definitions or descriptions of "Uss" and "Upp". > > Thanks in advance to all responders. > > > Sincerely, > > (Dr.) S. Shapiro > ZH, CH > toukie -x- at -x- zui.unizh.ch > Uss and Upp are the core integrals for s and p orbitals respectively, which are parameterized according to related spectrosocpy data in the different scheme, such as CNDO, INDO, AM1, PM3,..... You can easily find the definition in any book or paper which describes the semi-empirical calculations. For example, PM3, by J. Stewart, J. Comput.Chem. Vol.10 (2), 209 (1989). Good lucky. Y. Wang wwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwww w email: wangyo-: at :-chimcn.umontreal.ca w w Web: http://www.centrcn.umontreal.ca/~wangyo w wwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwww