From chemistry-request-!at!-server.ccl.net Wed Apr 3 05:06:06 2002 Received: from uni-kl.de ([131.246.137.52]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g33A65p10001 for ; Wed, 3 Apr 2002 05:06:05 -0500 Received: from aixs1.rhrk.uni-kl.de (aixs1.rhrk.uni-kl.de [131.246.137.3]) by uni-kl.de (8.11.6+Sun/8.11.5) with ESMTP id g33A5wr28364 for ; Wed, 3 Apr 2002 12:05:58 +0200 (MET DST) Received: from aixd1.rhrk.uni-kl.de ([131.246.137.210] ident=exim) by aixs1.rhrk.uni-kl.de with esmtp (Exim 3.33 #2) id 16sheQ-0006Q2-00 for CHEMISTRY;at;server.ccl.net; Wed, 03 Apr 2002 12:05:58 +0200 Received: from gerwalin (helo=localhost) by aixd1.rhrk.uni-kl.de with local-esmtp (Exim 3.03 #5) id 16sheQ-000R0C-00 for CHEMISTRY \\at// server.ccl.net; Wed, 03 Apr 2002 12:05:58 +0200 Date: Wed, 3 Apr 2002 12:05:57 +0200 (MES) From: Elmar Gerwalin To: CHEMISTRY -A_T- server.ccl.net Subject: Semiempirical calc. of K with g98 ? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, I'd like to do semiempirical calculations containing K (potassium) and would like to know which method (that's implemented in g98!) is best or if it's possible to generate or add parameters for K to g98. ( I found from http://www.chamotlabs.com/Freebies/Table/parameters-table.html that INDO/1 parameters exist, but this is not available in g98 ) Thanks for any help in advance! Bye Elmar ============================================================== Elmar Gerwalin , University of Kaiserslautern, Germany gerwalin ^at^ rhrk.uni-kl.de (soon: ) http://www.rhrk.uni-kl.de/~gerwalin ==============================================================