Re: CCL:AO based DFT codes
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.
(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)
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