From ajit@unb.ca Tue Dec 31 15:13:16 1996 Received: from unb.ca for ajit@unb.ca by www.ccl.net (8.8.3/950822.1) id OAA21723; Tue, 31 Dec 1996 14:33:22 -0500 (EST) Received: (from ajit@sol.sun.csd.unb.ca [131.202.3.6]) by unb.ca (8.7.6/961016-08:40) id PAA20132 for ; Tue, 31 Dec 1996 15:33:19 -0400 (AST) Received: from localhost by jupiter.sun.csd.unb.ca (8.8.4/960921-23:43) id PAA13337; Tue, 31 Dec 1996 15:33:17 -0400 (AST) Date: Tue, 31 Dec 1996 15:33:16 -0400 (AST) From: "Ajit J. Thakkar" X-Sender: ajit@sol.sun.csd.unb.ca To: chemistry@www.ccl.net Subject: Bond order-length relationships Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am looking for recent references to papers on bond order - bond length relationships. Review articles would be very useful too. Ajit Thakkar From d3g359@fido.pnl.gov Tue Dec 31 15:53:46 1996 Received: from pnl.gov for d3g359@fido.pnl.gov by www.ccl.net (8.8.3/950822.1) id OAA21704; Tue, 31 Dec 1996 14:25:08 -0500 (EST) Received: from fido.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01IDNPE8YAJK8Y50DG@pnl.gov>; Tue, 31 Dec 1996 11:24:33 -0800 (PST) Received: by fido.pnl.gov (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) for CHEMISTRY@www.ccl.net id LAA02611; Tue, 31 Dec 1996 11:24:03 -0800 Date: Tue, 31 Dec 1996 11:24:03 -0800 From: d3g359@fido.pnl.gov (John Nicholas) Subject: DFT Basis sets. To: CHEMISTRY@www.ccl.net Message-id: <199612311924.LAA02611@fido.pnl.gov> Content-transfer-encoding: 7BIT Has anyone optimized a Mg tzvp basis set for use in DFT, consistent with the Godbout (DGauss) basis sets? Does anyone have a public domain shell to do basis set optimization using G94? (something like second-order Newton Raphson?) Thanks, John ------------------------------------------------------------------------------ John Nicholas Office: (509) 375-6559 Senior Research Scientist FAX: (509) 375-6631 Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Mailstop K1-96 Richland, WA 99352 ------------------------------------------------------------------------------