From chemistry-request |-at-| server.ccl.net Mon Jul 23 00:52:36 2001 Received: from mercury.chem.nwu.edu (hutchisn.,at,.[129.105.116.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f6N4qa527184 for ; Mon, 23 Jul 2001 00:52:36 -0400 Received: from localhost (hutchisn -x- at -x- localhost) by mercury.chem.nwu.edu (8.11.3/8.11.3) with ESMTP id f6N4qXi17211; Sun, 22 Jul 2001 23:52:33 -0500 (CDT) Date: Sun, 22 Jul 2001 23:52:33 -0500 (CDT) From: Geoff Hutchison X-X-Sender: To: =?X-UNKNOWN?B?wfX2zr3c?= cc: Subject: Re: CCL:Does anyone knows the RAS-SCF? In-Reply-To: <3B5B68D3.06124 -x- at -x- mta1> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > Does anyone knows the RAS-SCF(Restricted Active Space-Self Consistent > Field) theory? What is the RAS1,RAS2,RAS3 means?How to design and > setup the three space? RAS is the setup used by Jorgensen, Helgaker, Olsen, et al. It's definitely in Dalton (as it's their program), but I don't know if it's in any other programs. In terms of a textbook, you should look at their _Molecular Electronic-Structure Theory_ book published by Wiley. I don't have a paper off the top of my head. RAS1: lower limit on the # of electrons in these orbitals RAS2: unconstrained RAS3: upper limit on the # of electrons in these orbitals Beyond that, I guess it depends on what sorts of things you're trying to do. -- -Geoff Hutchison Marks/Ratner Groups (847) 491-3295 Northwestern Chemistry