From chemistry-request -x- at -x- ccl.net Wed Jul 2 12:40:38 2003 Received: from mailhost2.tudelft.nl (mailhost2.tudelft.nl [130.161.180.2]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h62Gecqe005091 for ; Wed, 2 Jul 2003 12:40:38 -0400 Received: from 127.0.0.1 (localhost [127.0.0.1]) by rav.antivirus (Postfix) with SMTP id 3497B3D2 for ; Wed, 2 Jul 2003 18:40:37 +0200 (MEST) Received: from listserv.tudelft.nl (listserv.tudelft.nl [130.161.180.33]) by mailhost2.tudelft.nl (Postfix) with ESMTP id 214963D0 for ; Wed, 2 Jul 2003 18:40:37 +0200 (MEST) Received: from mail.dct.tudelft.nl (tnw-dct1.dct.tudelft.nl [130.161.196.201]) by listserv.tudelft.nl (8.12.8p1/8.12.8) with ESMTP id h62Geakl016530 for ; Wed, 2 Jul 2003 18:40:36 +0200 (MEST) Received: from TNW-DCT1/SpoolDir by mail.dct.tudelft.nl (Mercury 1.48); 2 Jul 03 18:40:36 +0200 Received: from SpoolDir by TNW-DCT1 (Mercury 1.48); 2 Jul 03 18:40:31 +0200 From: "Martijn Zwijnenburg" Organization: Delft University of Technology (TNW-DCT) To: chemistry*at*ccl.net Date: Wed, 02 Jul 2003 18:40:24 +0200 MIME-Version: 1.0 Subject: ccl: 6-31G** basis-set in G98 for Ge Message-ID: <3F032710.26615.2AF4C9FA _-at-_)localhost> Priority: normal X-mailer: Pegasus Mail for Windows (v4.11) Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Content-description: Mail message body Hi, I'm wondering were the 6-31G** basis-set for Ge in G98 originates from? Since I can only find 6-31G** basis-sets upto Zn at for instance the EMSL Basis Set Library site. Furthermore, it doesn't really strike me as 6-31G** (more functions, no f functions for polarization, see below). Anybody a guess? Thanx in advance, Martijn Zwijnenburg **** 18 0 S 8 1.00 0.4890000000D+06 0.2220000000D-03 0.7310000000D+05 0.1728000000D-02 0.1664000000D+05 0.8950000000D-02 0.4742000000D+04 0.3590500000D-01 0.1569000000D+04 0.1128400000D+00 0.5770000000D+03 0.2874800000D+00 0.2290000000D+03 0.4344900000D+00 0.9481000000D+02 0.3068300000D+00 S 2 1.00 0.2922000000D+02 0.4775900000D+00 0.1245000000D+02 0.1114450000D+01 S 1 1.00 0.3642000000D+01 0.1000000000D+01 S 1 1.00 0.1502000000D+01 0.1000000000D+01 S 1 1.00 0.2462000000D+00 0.1000000000D+01 S 1 1.00 0.9209000000D-01 0.1000000000D+01 P 6 1.00 0.3596000000D+04 0.1442000000D-02 0.8437000000D+03 0.1244200000D-01 0.2662000000D+03 0.6469400000D-01 0.9828000000D+02 0.2186650000D+00 0.3993000000D+02 0.3933500000D+00 0.1714000000D+02 0.4345300000D+00 P 3 1.00 0.7157000000D+01 0.2499750000D+00 0.3068000000D+01 0.4693800000D+00 0.1246000000D+01 0.2889600000D+00 P 1 1.00 0.2795000000D+00 0.1000000000D+01 P 1 1.00 0.8340000000D-01 0.1000000000D+01 D 5 1.00 0.7018000000D+02 0.2877000000D-01 0.2007000000D+02 0.1552500000D+00 0.7059000000D+01 0.3681400000D+00 0.2553000000D+01 0.4657800000D+00 0.8301000000D+00 0.2864800000D+00 D 1 1.00 0.2020000000D+00 0.1000000000D+01 **** ---------------------------------------------------------------------- --- Martijn Zwijnenburg Lab. of Applied Organic Chemistry and Catalysis Delft University of Technology Julianalaan 136 2628 BL Delft The Netherlands Tel: 0031-(0)152782691 Fax: 0031-(0)152784700 e-mail: M.A.Zwijnenburg*at*tnw.tudelft.nl web page: http://come.to/tock