One chapter (4.2) of my PhD-thesis deals with the accuracy of geometries
that is obtained with the standard basis sets in ADF for a few
XC-potentials
that are available in the program.
If you want, I can send you a PDF-file of the chapter.

It has also been submitted as a paper to TCA.

Note:
how the basis sets are constructed is not discussed.

On Wednesday, Feb 5, 2003, at 10:07 Europe/Amsterdam, Michael Patzschke
wrote:

> Dear all,
>
> there is no easy way to compare ADF calculations with calculations made
> with other programs. This is partly due to the fact, that the total
> energy
> of the assembly at hand is nowhere calculated. But this is not all,
> also
> there seems to be no article which describes the quality of the basis
> sets
> in detail or which would explain, how they were constructed. The
> manual is
> rather vague too, giving no direct comparison either.
>
> Therefore my question, does anyone of you know any reference to an
> article
> comparing the STO-basis sets in ADF with other basis-sets and do you
> know
> any article which describes the construction of those ADF basis-sets.
>
> Thanks in advance,
>
> Michael Patzschke
>
> ----------------------------------------------------------------------
> | Michael Patzschke | University of Helsinki
> |
> | email: michaelp_at_chem.helsinki.fi | Department of Chemistry
> |
> | phone: 358-9-191 50173 | P.O.B. 55 (A.I. Virtasen aukio 1)
> |
> | FAX : 358-9-191 50169 | FIN-00014 Helsinki, Finland
> |
> ----------------------------------------------------------------------
>
>
>
–––––––––––––––––––––––––––––––––––––
Marcel Swart

Organische en Anorganische Chemie
Faculteit der Exacte Wetenschappen
Vrije Universiteit Amsterdam

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

F +31-(0)20-4447488
E swart_at_chem.vu.nl
W http://go.to/m.swart
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Received on 2003-02-05 11:00:40