On Mon, 18 Feb 2002, Andrey V. Tutukin wrote:

> Dear ADF users,
>
> Ref.1, p.947: "Analytical second derivatives... become available (in the
> export version of the package) as a separate program..."
>
> Unfortunately I didn't manage to find anything about analytical second
> derivatives in the ADF documentation and at www.scm.com.
>
> Where I can find more information about that mystical program.
>
> [1] G. Te Velde et al, Chemistry with ADF. J. Comp. Chem. 22 (2001) N9,
> 931--976
>
> With the best regards,
> Andrey.
> ----------------------------------------
> Andrey Tutukin,
> Ph.D student at the University of Oslo.

Analytical second derivatives in ADF are not "mystical" at all. You will
find the original publication on the analytical second derivatives, in
the context of ADF, in:

H. Jacobsen, A. Berces, D.P. Swerhone and Tom Ziegler, "Analytical Second
         Derivatives of Molecular Energies: A Density Functional
         Implementation", Comp. Phys. Comm. 1997, 100, 263-276.

Since then, the code has been completely rewritten by Steven Wolff, and
is included in the current developer's version of ADF. You will have to
ask SCM as to when it is going to be released as a part of a stable,
customer version.

Serguei

---
Dr. Serguei Patchkovskii
Tel: +1-(613)-991-2719
Fax: +1-(613)-947-2838
E-mail: Serguei.Patchkovskii_at_nrc.ca
Research Council Officer
Theory and Computation Group
Steacie Institute for Molecular Sciences
National Research Council Canada
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