From qiang {*at*} euch4e.chem.emory.edu Wed Feb 19 22:24:23 1997 Received: from euch4e.chem.emory.edu for qiang %-% at %-% euch4e.chem.emory.edu by www.ccl.net (8.8.3/950822.1) id WAA09610; Wed, 19 Feb 1997 22:01:24 -0500 (EST) From: Received: from localhost by euch4e.chem.emory.edu (AIX 3.2/UCB 5.64/4.03) id AA18093; Wed, 19 Feb 1997 22:01:22 -0500 Date: Wed, 19 Feb 1997 22:01:22 -0500 (EST) To: Georg Schreckenbach Cc: CHEMISTRY;at;www.ccl.net Subject: Re: CCL:ECPs in DFT In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 19 Feb 1997, Georg Schreckenbach wrote: > Hi everybody, > > theoretical ground, however, one would assume that > ECPs for DFT should be derived with a DFT based > method. This could be pushed even further by making > a separate ECP for each new functional in DFT. > Has anybody done something like this? Are there any Yes, to my limited knowledge, at least Hay et. al. has done this sometime ago. I don't remember the exact reference, somewhere in JCP(or JPC, sorry!) '96 or '95. Search for author index. Roughly their results showed that original ECP still give quite reliable results when used with DFT. Yet indeed, they found some strange behavior as well. I don't know if any people has persued the issue systematically later on, but I guess it's certainly worth doing, since DFT stuff are more and more popular in transition metal studies. Hope this is helpful somehow. Good luck. > real, practical differences between HF-derived and DFT-derived > ECPs when they are applied in DFT calculations > (what does this do for geometries, energetics etc.)? > > I would appreciate references, but also any kind > of experience, published or unpublished. I will > summarize to the list if I get any answers. > > Thanx, Georg > > -- > +---------------------------------------------------------------------+ > | Dr. Georg Schreckenbach Tel: (USA)-505-667 7605 | > | Theoretical Chemistry T-12 FAX: (USA)-505-665 3909 | > | M.S. B268 E-mail: schrecke ":at:" t12.lanl.gov | > | Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, USA | > +---------------------------------------------------------------------+ > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: schrecke #at# t12.lanl.gov > -- Original Sender From: Address: schrecke # - at - # t12.lanl.gov > CHEMISTRY |-at-| www.ccl.net: Everybody | CHEMISTRY-REQUEST |-at-| www.ccl.net: Coordinator > MAILSERV-!at!-www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH-!at!-www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > ______________________________________________________________ Qiang Cui Dept. of Chem. Emory Univ. 508 Webster Dr. Apt.#2 Atlanta, GA 30322. Decatur, GA 30033. (404)-727-2381 (404)-636-6149 http://tswww.cc.emory.edu/~qcui ______________________________________________________________