From CUNDARIT@MSUVX1.MEMPHIS.EDU Sun Oct 23 20:20:23 1994 Received: from msuvx1.memphis.edu for CUNDARIT@MSUVX1.MEMPHIS.EDU by www.ccl.net (8.6.9/930601.1506) id TAA10318; Sun, 23 Oct 1994 19:37:26 -0400 From: Received: from MSUVX1.MEMPHIS.EDU by MSUVX1.MEMPHIS.EDU (PMDF V4.3-8 #7188) id <01HIMJFAV1HS9FWGH2@MSUVX1.MEMPHIS.EDU>; Sun, 23 Oct 1994 18:39:21 -0500 (CDT) Date: Sun, 23 Oct 1994 18:39:21 -0500 (CDT) Subject: ECPs and the heavier elements To: chemistry@ccl.net Message-id: <01HIMJFAWDPU9FWGH2@MSUVX1.MEMPHIS.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, I am currently writing a chapter on effective core potential methods for addressing the computational chemistry of the heavy elements for "Reviews in Computational Chemistry." I would like to incorporate a variety of ECP uses in addition to those our group has focused on. Some areas of particular interest, include a) all-electron vs. ECP calculations. b) comparison among different ECP schemes c) comparison of ECP schemes in which outer-core electrons are and are not replaced by the potential. d) use of ECPs for calculation of molecular properties related to electronic spectroscopy. e) anything else you think shows off the utility of ECPs for studying the chemistry of the heavier elements! All comments, suggestions, references, and/or reprint/preprints are greatly appreciated. Sincerely, Tom Cundari +===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+=== Thomas R. Cundari Asst. Professor of Chemistry Computational Inorganic Chemistry Lab University of Memphis Memphis, TN 38152 phone: 901-678-2629 fax: 901-678-3447 e-mail: cundarit@cc.memphis.edu <<<<<<<<<<<< Note new and improved e-mail!!! http://www.memst.edu/chemistry/umchem.html +===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===+===