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From: Stan van Gisbergen <vangisbergen_at_scm.com>
Subject: new release ADF2002 now available
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Date: Fri, 08 Mar 2002 16:14:42 +0100
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
- - 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,
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
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
We welcome any comments on the new version, our future plans, or any other
type of suggestions you may have for us.
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
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------- End of Blind-Carbon-Copy
Received on 2002-03-11 12:06:24
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