From owner-chemistry@ccl.net Mon Jun 21 07:23:00 2010
From: "zouzou adnani zinebeladnani|,|hotmail.com" <owner-chemistry:_:server.ccl.net>
To: CCL
Subject: CCL: Molpro09 code
Message-Id: <-42140-100621072222-11397-mFGd8PwUkLTO+5mrybmAcg:_:server.ccl.net>
X-Original-From: "zouzou  adnani" <zinebeladnani.:.hotmail.com>
Date: Mon, 21 Jun 2010 07:22:20 -0400


Sent to CCL by: "zouzou  adnani" [zinebeladnani()hotmail.com]
hello all,
I have an electronic configuration with 4 single electrons I want to manipulate their spin for example: up-up-down-down, down-down-down-down 
I'm working whith the Molpro09 code for the first time and I don't know how to do so.

Thanks for taking the time to read this!
 
Regards,
Zineb el adnani


From owner-chemistry@ccl.net Mon Jun 21 12:20:01 2010
From: "=?ISO-8859-1?Q?Ulf_Ekstr=F6m?= ulfek,few.vu.nl" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL: Announce: XCFun DFT library
Message-Id: <-42141-100621113335-1244-+q+IDzBaGlmHrC9Shnf6mg::server.ccl.net>
X-Original-From: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= <ulfek,few.vu.nl>
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Date: Mon, 21 Jun 2010 16:26:53 +0200
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Sent to CCL by: =?ISO-8859-1?Q?Ulf_Ekstr=F6m?= [ulfek#,#few.vu.nl]
Dear All,
we are happy to announce the XCFun arbitrary-order exchange-
correlation functional library. We use automatic differentiation to
provide arbitrary order derivatives from an implementation of the
exchange-correlation energy. Therefore this library is very easy to
use for development of new functionals, as well as using existing
functionals for various kinds of perturbation theory.  The library
is free software, and we have already implemented many of the
popular functionals. External contributions are very welcome!

If it sounds interesting you may have a look at our recent JCTC
publication "Arbitrary-Order Density Functional Response Theory
> from Automatic Differentiation" U. Ekstr=F6m, L. Visscher, R. Bast,
A.J. Thorvaldsen and Kenneth Ruud  May 24, 2010 DOI: 10.1021/ct100117s
or the project website (with links for source code download):
http://admol.org/xcfun

Sincerely,
Ulf Ekstr=F6m