From owner-chemistry %-% at %-% ccl.net Fri Nov 3 13:02:09 1995 Received: from bedrock.ccl.net for owner-chemistry: at :ccl.net by www.ccl.net (8.6.10/950822.1) id MAA01052; Fri, 3 Nov 1995 12:58:37 -0500 Received: from ubvmsb.cc.buffalo.edu for CHE9985:~at~:ubvms.cc.buffalo.edu by bedrock.ccl.net (8.7.1/950822.1) id MAA25556; Fri, 3 Nov 1995 12:58:35 -0500 (EST) Received: from ubvms.cc.buffalo.edu by ubvms.cc.buffalo.edu (PMDF V4.3-9 #5889) id <01HX7GVA3STC8WWGUA "-at-" ubvms.cc.buffalo.edu>; Fri, 03 Nov 1995 12:56:15 -0500 (EST) Date: Fri, 03 Nov 1995 12:56:15 -0500 (EST) From: "Dr. Zhengwei Su" Subject: Summary --- Polarization functions for transition metals To: chemistry ^at^ ccl.net Message-id: <01HX7GVA6E1U8WWGUA ^%at%^ ubvms.cc.buffalo.edu> Organization: University at Buffalo X-VMS-To: IN%"chemistry -8 at 8- ccl.net" X-VMS-Cc: CHE9985 MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Summary --- Polarization functions for transition metals My sincere thanks to the following for their replies: J. Lohrenz (lohrenz ":at:" oci.unizh.ch) S. Dapprich (dapprich ^at^ Mailer.Uni-Marburg.DE) A. Ehlers (ehlers ^%at%^ iodine.chem.vu.nl) P.-O. Norrby (peon(+ at +)medchem.dfh.dk) All point to the following paper: A. W. Ehlers, M. Boehme, S. Dapprich, A. Gobbi, A. Hoellwarth, V. Jonas, K. F. Koehler, R. Stegmann, A. Veldkamp and G. Frenking, Chem. Phys. Lett. 1993, 208, 111. The values for Fe, Co, Ni are 2.462, 2.780 and 3.130 resp. The reply from Dr. P.-O. Norrby has additional information and his message is included here in its entirety: There are, but of course only for use with specific basis sets. Frenking et al. have optimized the simplest possible type of f-functions (just 1 gaussian) for use with one of Hay & Wadt's ECP:s, I believe you could use them with, for example, LANL2DZ. The reference is "Ehlers et al., Chem.Phys.Lett. 208 (1993) 111", the single gaussian exponents for Fe, Co, and Ni are 2.462, 2.780, and 3.130, respectively. I have, by personal communication, got more extensive polarizations for other TM's, you could try to make a literature search for Margareta Blomberg and Per Siegbahn, that should give you some pointers. > My original question: > > Dear CCLers: > Are there optimized parameters for f-type polarization functions > for first-row transition metals such as Fe, Co and Ni? Any pointers > will be appreciated. > > Z. Su > SUNY at Buffalo >