From owner-chemistry # - at - # ccl.net Fri Apr 19 12:47:39 1996 Received: from bedrock.ccl.net for owner-chemistry[ AT ]ccl.net by www.ccl.net (8.7.1/950822.1) id MAA14852; Fri, 19 Apr 1996 12:31:23 -0400 (EDT) Received: from zinc.chem.ucalgary.ca for schrecke(+ at +)zinc.chem.ucalgary.ca by bedrock.ccl.net (8.7.1/950822.1) id MAA10743; Fri, 19 Apr 1996 12:31:21 -0400 (EDT) From: Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA18914; Fri, 19 Apr 1996 10:18:43 -0600 Message-Id: <9604191618.AA18914%!at!%zinc.chem.ucalgary.ca> Subject: magnetic susceptibility To: chemistry- at -ccl.net Date: Fri, 19 Apr 1996 10:18:41 -0600 (MDT) Reply-To: schrecke _-at-_)zinc.chem.ucalgary.ca (Georg Schreckenbach) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Hi everybody, I am interested in calculations of the magnetic susceptibility, among other (static) magnetic properties. I know that the susceptibility is calculated in the IGLO program. I also know some references for this -- simply read about any IGLO paper. (good starting points are the various reviews of the IGLO method, e.g., W. Kutzelnigg et al, in: NMR Basic Principles and Progress, Vol.23, Springer-Verlag, Berlin, 1990, p. 165 W. Kutzelnigg et al, in: Nuclear Magnetic Shielding and Molecular Structure (W. Tossell, Ed.), NATO ASI Vol. C386, Kluwer, Dordrecht, 1993, p. 141 among others. The original references can be traced from the reviews) My question now is, are there other implementations of the susceptibility? I am curious about all kinds of methods, ab initio (like IGLO), DFT, semi-empirical ... Thank you, Georg P.S. I shall summarize to the net as usual if I get any responses. ============================================================================== Georg Schreckenbach Tel: (Canada)-403-220 8204 Department of Chemistry FAX: (Canada)-403-289 9488 University of Calgary Email: schrecke -x- at -x- zinc.chem.ucalgary.ca 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4 ==============================================================================