Dear ADF users,

On behalf of Prof. Reiher from the University of Jena in Germany, I am
forwarding
his message below concerning ADF interfaces for the programs AKIRA and
SNF
from his group.

Prof. Reiher's group has collaborated with Dr. Neugebauer in the
Theoretical Chemistry
group of Prof. Baerends in Amsterdam and with SCM to get the ADF
interfaces working.

We believe that these programs can be powerful tools for ADF users
doing (large) frequency calculations.

In addition to supporting this effort, SCM is also preparing some
improvements in ADF itself
concerning frequency calculations. These improvements will be part of
the upcoming
ADF2005 release. You will be informed in more detail when this new
release is ready.

Best regards,
Stan van Gisbergen

==================
Dear ADF users,

when running vibrational analysis calculations it is sometimes
(especially for large molecules) helpful to focus on some selected
vibrations instead of calculating all normal modes as in standard
implementations.

Such a selective calculation of normal modes is possible with the
so-called mode-tracking algorithm described a couple of years ago.
The program which implements this algorithm now also provides
an interface to the ADF program package and might be useful to everyone
who
is frequently running vibrational analyses.

You may download the binaries of the mode-tracking program AKIRA
free of charge from our web pages:

http://www.ipc.uni-jena.de/reiher/download_akira.html

Please note that also our regular vibrational analyses program
package SNF features an ADF interface and is available (incl. source
code)
free of charge from:

http://www.ipc.uni-jena.de/reiher/download_snf.html

Best regards,
Markus Reiher
==================

Dr. S.J.A. van Gisbergen      
Scientific Computing & Modelling NV
Theoretical Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam
The Netherlands                                
vangisbergen_at_scm.com  
http://www.scm.com

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Received on 2005-07-25 13:26:50