------- Blind-Carbon-Copy

X-Mailer: exmh version 2.0.2 2/24/98
To: admin_at_scm.com
From: Stan van Gisbergen <vangisbergen_at_scm.com>
Subject: new release ADF2002 now available
Mime-Version: 1.0
Content-Type: text/plain; charset=us-ascii
Date: Fri, 08 Mar 2002 16:14:42 +0100
Sender: vgisberg_at_tungsten.chem.vu.nl

Dear ADF users and others,

The new release ADF2002.01 has been made available on our website
(on the download page), initially for the following platforms:

- - Compaq (Alpha) OSF1 (True64 4.0) - PVM
- - NEC Itanium with Linux - MPI
- - IBM RS6K (Power3, Power4, AIX4, AIX5) - PVM
- - Pentium/Athlon linux - PVM
- - HP - MPI
- - SGI, IRIX64 6.5 - MPI

We plan to port this version to SUN, Fujitsu VPP and PrimePower,
NEC SX4 and SX5, and Compaq with Linux in the near future.
The platforms CRAY-T3E, CRAY-C90, SGI IRIX64 6.4, and IBM with xlf3 compiler
will be discontiued if insufficient interest exists in these platforms.

Other platforms may be made available later. If your favorite
platform is not currently supported or listed, please inform us,
so that we obtain an overview of the most important missing platforms.

The corresponding documentation for the new version will be put on
the website soon.

A major improvement compared to ADF2000.02 is the additional
functionality:

- - improved and extended STO basis sets
- - improved xc potentials (asymptotically correct)
  and xc energy functionals (meta-GGA)
- - NMR spin-spin coupling constants
- - EPR/NMR program
- - combination of linear scaling and parallelization for large systems
- - improved QM/MM efficiency
- - analytic second derivatives (beta release)
- - introduction of BASIS keyword which avoids the need for separate
  atomic Dirac and Create runs

Another improvement is that a variety of bugs have been fixed.
 
You can find more details of the changes that were made in the Updates
document on our website.

Future release plans include:

ADF-GUI: In our development version, we currently have a basic molecule
            builder with MM pre-optimizer, combined with pull-down menus for
            simple input creation, as well as a visualization preparation
            module and the visualization module itself.
            In order to release this functionality as soon as possible,
            these modules will be made ready for release one by one,
            starting with the visualization module which enables various types
            of three-dimesional plots of quantities calculated by "densf" and
            stored on a TAPE41 result file (currently including orbitals,
            densities, potentials).

            The release of the first module is expected this May and will
            initially be made available for free for a test period. The other
            modules will then follow as soon as they can be released.
            Further development of the GUI is a high priority for SCM. Modules
            to visualize spectra and molecular vibrations are in development,
            as well as a full graphical environment which connects the various
            separate modules. Suggestions for further additions are welcome.
            We plan to support the GUI on all platforms where ADF itself is
            supported.

PDB2ADF: We are currently discussing with Marcel Swart, the author of the
            utility "pdb2adf", the possibility to make this utility generally
            available. It enables users to start from a PDB file and quickly
            generate an ADF QM/MM input file with several thousands of atoms.
            The release date for this utility is currently unclear, as some
            work is required to make it more user-friendly.

next ADF : The main improvements planned with respect to ADF2002.01 include
            - improvements in the geometry optimization algorithms
            - solving remaining outstanding bugs
            - add time-dependent DFT functionality for the BAND program
            - some further efficiency improvements
            - some other functionality may be released which has already
              been tested in our development version, depending on the
              plans of the authors of this code and the date of release.

            An estimate for a release date is hard to give, as it depends on
            the experience with ADF2002.01 and other issues which are hard
            to predict.

We welcome any comments on the new version, our future plans, or any other
type of suggestions you may have for us.

Best regards,
Stan van Gisbergen
         
- ------------------------------------------------------------------------
Dr. S.J.A. van Gisbergen SCIENTIFIC COMPUTING & MODELLING NV
Phone: +31-20-4447626 Vrije Universiteit, Theoretical Chemistry
Fax: +31-20-4447629 De Boelelaan 1083
E-mail: vangisbergen_at_scm.com 1081 HV Amsterdam, The Netherlands
                               http://www.scm.com
- ------------------------------------------------------------------------

PS. If you are not an ADF user and do not wish to receive further E-mail
    from us, please reply to this message with "remove" in the subject
    or body of the text.

PPS. If you are an ADF user, but have received this message only through
    the ADF mailing list, please contact us (admin_at_scm.com), so we can
    update the information in our database.

------- End of Blind-Carbon-Copy
Received on 2002-03-11 12:06:24