Re: CCL:AO based DFT codes



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.,at,.FRCPN11.in2p3.fr
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