Subject: Re: CCL:Does anyone knows the RAS-SCF?

From: Geoff Hutchison <[email-masked]>
Date: Sun, 22 Jul 2001 23:52:33 -0500 (CDT)

> 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                <[email-masked]>
Marks/Ratner Groups             (847) 491-3295
Northwestern Chemistry          <http://www.chem.nwu.edu>