On Nov 4, 2004, at 5:22 PM, Alexei Yakovlev wrote:

> On Thu, 4 Nov 2004 16:20:39 +0100, Espen Tangen
> <espen.tangen_at_chem.uit.no> wrote:
>
>> Anyone who have experience in using Molekel with ADF2004 output and
>> T41-files?
>
> Dear Espen,
>
> The short answer is: Molekel doesn't work with ADF2004. For a more
> detailed answer please read http://www.scm.com/Faq/faqfunc.html#3.110

This is not the full picture, I think;
it is true that Molekel reports an error about not reading the energy
levels,
when given an ADF2004 output (with 2003 and earlier versions this
doesn't happen).

HOWEVER, the coordinates, dipole moment are read normally, so Molekel
can be
used with the ADF2004 version.

There should be no problem working with t41 files with Molekel, BUT you
should
transform them from binary format into text-files (with dmpkf).

More importantly, for all things that you would normally use Molekel
for (visualization
of orbitals, densities, etc. in combination with the atoms), they are
now available with
the beta version of ADFview. It is not only faster and more intuitive
than Molekel, but
also is able to read the binary t41 file, and includes some more
options, like contour
plots.
See: http://www.scm.com/News/ADFViewBeta.html

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dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel +31-(0)20-4447619
Fax +31-(0)20-4447629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
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Received on 2004-11-05 09:50:00