From chemistry-request.,at,.server.ccl.net Wed Feb 6 15:29:09 2002 Received: from owl.chem-eng.northwestern.edu (IDENT:root -x- at -x- [129.105.205.198]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g16KT9c03600 for ; Wed, 6 Feb 2002 15:29:09 -0500 Received: (from scott#* at *#localhost) by owl.chem-eng.northwestern.edu (8.11.2/8.11.2) id g16KStM15453; Wed, 6 Feb 2002 14:28:55 -0600 Message-Id: <200202062028.g16KStM15453(+ at +)owl.chem-eng.northwestern.edu> X-Mailer: exmh version 2.2 06/23/2000 with nmh-1.0.4 To: chemistry*- at -*ccl.net Subject: sodium basis sets X-URL: http://broadbelt.chem-eng.northwestern.edu/~scott/ From: Scott McMillan Reply-To: Scott McMillan Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Wed, 06 Feb 2002 14:28:55 -0600 Sender: scott -x- at -x- owl.chem-eng.northwestern.edu Hello, I am concerned that sodium only has one electron in the LANL2DZ basis set. I would like to explore the influence of this by using an all-electron basis for sodium while still using the LANL2DZ basis for the other atoms. Any suggestions on which sodium basis to use? I could always use a Pople style basis set, but I think that mixing Pople and Dunning basis sets in the same calculation probably isn't a good idea. So I'm looking for a Dunning-like all-electron basis that I can use for sodium. My understanding is the LANL2DZ basis uses a slightly modified DZ/D95 basis for the valence electrons. Of course I can't just use the D95 basis for sodium (Gaussian complains the basis set isn't defined for sodium and the EMSL basis set order form confirms it). The McLean/Chander basis sets were obtained in a similar manner to the D95 basis, so I suppose that may be the best choice. Any thoughts? Thanks, Scott -- Scott McMillan - smcmilla {*at*} northwestern.edu Institute for Environmental Catalysis Department of Chemical Engineering, Northwestern University http://broadbelt.chem-eng.northwestern.edu/~scott/