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



 > 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                <hutchisn # - at - # chem.nwu.edu>
 Marks/Ratner Groups             (847) 491-3295
 Northwestern Chemistry          <http://www.chem.nwu.edu>;