From CHERM@frcpn11.in2p3.fr Wed Jul 13 17:00 MET 1994 Received: from frcpn11.in2p3.fr by milliways.physik.unizh.ch (5.0cf2.19) id AA24145; Wed, 13 Jul 94 17:00:06 +0200 Received: from FRCPN11.IN2P3.FR by frcpn11.in2p3.fr (IBM VM SMTP V2R2) with BSMTP id 1170; Wed, 13 Jul 94 17:00:12 SET Received: from FRCPN11 (CHERM) by FRCPN11.IN2P3.FR (Mailer R2.08 R208004) with BSMTP id 0152; Wed, 13 Jul 94 17:00:12 SET Message-Id: <9407131500.AA24145@milliways.physik.unizh.ch> Date: Wed, 13 Jul 94 16:30:19 SET From: Henry Chermette Subject: Re: CCL:AO based DFT codes To: Hans-Ueli Suter In-Reply-To: Your message of Tue, 12 Jul 1994 15:05:58 +0200 (MET DST) X-Acknowledge-To: Content-Type: text Content-Length: 1631 Status: RO Hi, I am using presently deMon and ADF, and have collaborations with people using G92/DFT. as you know, DGauss is missing from your list, as well as CADPAC (Handy) and others codes coming from ab_initio programs, e.g. CRS4 (Clementi). Also is missing the LCGTO-MP-(N)LSD developped by Dunlap, Rosch, et al., which uses Hermite-gaussians, and which has common ancestors with DGauss, deMon and deFT. ADF is robust, available to tackle any atoms in the periodic table, it includes relativistic corrections, etc. it is fast, makes a lot of I/O, and can be applied to periodic systems 1D, 2D (slabs), 3D. deMon uses cartesian gaussians, as in DGauss, deFT, with auxiliary basis sets for fitting the density and the xc pot. it may contains many extensions for calc. of properties. ETC. (I have no time to summarize all diff. and simil. of these codes, this has published in part, e.g. in D.R.Salahub, in Metal-ligand interactions, from atoms to clusters, to surfaces, Kluwer, 1992, D.R. Salahub, N. Russo, ed. D.R. Salahub, in Relativistic and Electron correlation effects in molecules and solids, Plenum press, 1994, G.L. Malli, ed (unfortunatly the table comparing the programs has been de-tabulated) T. Ziegler, Chem. Review, 1991, 91, 651 * a comparison of DMol, DGauss, deMon applied to triazene systems will appear soon in J. Comp. Chem. (A. Schmiedekamp et al.) * other comp. have also been published, e.g. Dixon (I have not the ref. here) Henry Chermette Institut de Physique Nucleaire de Lyon 43 bd du 11 novembre 1918 F-69622 VILLEURBANNE Cedex Tel (33) 72 44 84 27 Fax (33) 72 44 80 04 e-mail CHERM@FRCPN11.in2p3.fr GENERAL