From chemistry-request@server.ccl.net Mon Nov 8 03:38:43 1999 Received: from sunu450.rz.ruhr-uni-bochum.de (sunu450.rz.ruhr-uni-bochum.de [134.147.222.33]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA07523 for ; Mon, 8 Nov 1999 03:38:42 -0500 From: Christoph.van.Wuellen@ruhr-uni-bochum.de Received: (qmail 13309 invoked from network); 8 Nov 1999 08:32:03 -0000 Received: from sgi249.rz.ruhr-uni-bochum.de (134.147.64.2) by mailhost.rz.ruhr-uni-bochum.de with SMTP; 8 Nov 1999 08:32:03 -0000 Received: (qmail 17067 invoked by uid 10283); 8 Nov 1999 08:31:35 -0000 Message-ID: <19991108083135.17066.qmail@sgi249.rz.ruhr-uni-bochum.de> Subject: DFT functionals, reference implementation To: chemistry@ccl.net Date: Mon, 8 Nov 1999 09:31:35 +0100 (MET) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi all, Matt Challacombe suggested to have a "public domain" collection of subroutines which implemente the evaluation of density functionals. Before collecting the "functional" subroutines, our community should set up examples with reference energies. For example, it was not so easy to figure out EXACTLY what has been implemented in GAUSSIAN under the name "LDA" or "VWN", a part which also enters functionals like B3LYP. I suggest a collection of atomic reference data, since many programs can converge DFT energies for atoms (using a specified Gaussian basis set) to nano-Hartree accuracy. For the beginning, four examples are sufficient: He atom, ground state ("unpolarized") He atom, 1s2s triplet state ("fully polarized") N atom, quartet state, spin-restricted ("partially polarized") N atom, quartet state, spin-Unrestricted I have collected data for some DFT programs around and total energies vary quite a bit for functionals like LDA, BP86 (<-- different "local" parts) etc. What about establishing a "consensus" set of total energies first? ---------------------------+------------------------------------------------ Christoph van Wullen | Fon (University): +49 234 32 26485 Theoretical Chemistry | Fax (University): +49 234 32 14109 Ruhr-Universitaet | Fon/Fax (private): +49 234 33 22 75 D-44780 Bochum, Germany | eMail: Christoph.van.Wuellen@Ruhr-Uni-Bochum.de ---------------------------+------------------------------------------------ From chemistry-request@server.ccl.net Mon Nov 8 11:43:52 1999 Received: from mserve1.acs.ucalgary.ca (mserve1.acs.ucalgary.ca [136.159.34.51]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA10288 for ; Mon, 8 Nov 1999 11:43:51 -0500 Received: from acs1.acs.ucalgary.ca(136.159.34.221) by mserve1.acs.ucalgary.ca via smap (V2.0) id ZZ133897; Mon, 8 Nov 1999 09:36:26 -0700 Received: (from patchkov@localhost) by ucalgary.ca (AIX4.3/UCB 8.8.8/8.8.8) id JAA106658; Mon, 8 Nov 1999 09:36:24 -0700 Message-Id: <199911081636.JAA106658@ucalgary.ca> Subject: Re: CCL:free/shareware to teach/exercise symmetry point group problems (QM calculations) To: agozdz@monmouth.com (ASG) Date: Mon, 8 Nov 99 9:36:24 MST From: "Serguei Patchkovskii" Cc: chemistry@ccl.net In-Reply-To: <382499DA.1ADF89C5@monmouth.com>; from "ASG" at Nov 6, 1999 4:12 pm X-Mailer: ELM [version 2.3 PL11K] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > I've been trying to find a possibly GUI-based structure drawing > software, free or shareware, which would be capable of assigning > symmetry point group to a given structure. I looked through the CCL Try this: http://www.cobalt.chem.ucalgary.ca/ps/symmetry/ Regards, /Serge.P -- home page: http://www.cobalt.chem.ucalgary.ca/ps/ From chemistry-request@server.ccl.net Mon Nov 8 09:08:54 1999 Received: from mserv3.dl.ac.uk (root@mserv3.dl.ac.uk [148.79.80.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA09650 for ; Mon, 8 Nov 1999 09:08:53 -0500 Received: from dl.ac.uk (tca8.dl.ac.uk [193.62.112.106]) by mserv3.dl.ac.uk (8.9.3/8.9.3/[ref postmaster@dl.ac.uk]) with ESMTP id OAA00570 for ; Mon, 8 Nov 1999 14:02:27 GMT Sender: H.J.J.VanDam@dl.ac.uk Message-ID: <3826D591.F5EA6A1B@dl.ac.uk> Date: Mon, 08 Nov 1999 13:52:17 +0000 From: Huub van Dam Organization: CCLRC Daresbury Laboratory X-Mailer: Mozilla 4.05 [en] (X11; I; OSF1 V4.0 alpha) MIME-Version: 1.0 To: chemistry@ccl.net Subject: CCL: DFT functionals, reference implementation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The suggestion posted by Matt Challacombe of having a publicably accessible repository of DFT functionals seems like a very good idea to me. The suggestion added by Christoph van Wullen of having atomic reference data with each functional is also a very valueable one. This kind of data will be essential to help programmers incorporate the functionals in their codes. On top of this, realising that most functionals take the same data (i.e. the alpha and beta density and the norm of the density gradient at a point in space) and produce the same quantities (i.e. the exchange and/or correlation energy, the potential, gradients of the potentiat ect.) it seems very well possible to standardise the call to the functional routine. If we succeed in doing that then incorporating a new functional into a code will take no more than 5 minutes. This would facilitate the distribution of new functionals considerably. As it is the mission of our laboratory to support the academic community, I would be happy to set this functional repository up. Therefore I would like to invite authors who want to have their functional made publicably available to send their code, the literature reference and any other documentation that may be helpful to h.j.j.vandam@dl.ac.uk. Any comments that may help in setting up the repository in the most useful way are also welcome. Huub van Dam -- ======================================================================== Huub van Dam E-mail: h.j.j.vandam@dl.ac.uk CCLRC Daresbury Laboratory phone: +44-1925-603362 Daresbury, Warrington fax: +44-1925-603634 Cheshire, UK WA4 4AD ========================================================================