Summary: visulisation programs for ADF1999

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Summary: visulisation programs for ADF1999

From: Dave Price <d.w.price_at_email.domain.hidden>
Date: Mon, 31 Jan 2000 11:30:57 +0000
X-Mailer: Mozilla 4.7 [en] (X11; I; IRIX 6.5 IP22)

Firstly, sorry for the delay in this and thank you to everyone who
e-mailed me.

The two main programs that people suggested are-

Molekel from Stefan Portmann <portmann_at_igc.phys.chem.ethz.ch>

http://igc.ethz.ch/molekel/

He now has a version that runs with ADF1999, but was unsure whether
the units of the TAPE41 files in ADF1999 were in bohr or more
correctly observed the UNITS keyword and were in Angstroms so
orbitals are currently unavailable. I have e-mailed him the
information and there should be a fully functional (no pun intended)
version very soon.

and

Molden from G.Schaftenaar

http://www.caos.kun.nl/~schaft/molden/molden.html

and the utility program to convert ADF files to molden format-

http://www-chem.unifr.ch/ac/phd/fmariotti/ADFrom.html

To use this with ADF1999 you need the source code for ADF1999
(well, three files from it) as there is no binary for the ADF1999
version.
        Cheers,
                Dave

Thanks to -
Henry Chermette, Attila Berces, Alessandro Bencini, christoph widauer,
Luigi Cavallo, Matthew A. Lynn, Øystein Espelid and Francesco Lelj.

-- 
------------------------------------------------------------------------
Dr. David W. Price,       Tel: +44 (0)118 9875123  extn 7415
Department of Chemistry,  Fax: +44 (0)118 9316331
University of Reading,    mailto:d.w.price_at_reading.ac.uk
Whiteknights, 
READING                http://www.chem.rdg.ac.uk/g50/mmrg/dave/dave.html
RG6 6AD 
U.K.
 
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Received on 2000-01-31 12:40:02

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