Dear Dr. Esterhuysen,

For all elements up to Kr, basis sets with balanced basis and fit
functions, including diffuse functions are available.

These can be found in $ADFRESOURCES/ET/*DIFFUSE* (those should be the best)
and/or in $ADFRESOURCES/Special/Vdiff. See the README files in these
directories for further details.

All of these basis sets are fairly large. If you wish to use a smaller basis
set, or a basis set for an element for which no diffuse basis set
is currently available in $ADFRESOURCES, it is indeed recommendable
to add diffuse functions to your fit set. You might want to compare
to the fit sets in the directories mentioned above for ideas on
how to do this. You can judge the quality of your fit from the fit
errors that are printed in the output.

I hope this helps.

Best regards,
Stan van Gisbergen

Hi!

I'm a new ADF user and am trying to calculate anions. For this reason I
added diffuse functions to my basis set, but I then got a message that
there is a poor fit. I haven't adjusted the fit set, so I assume this is
the problem (although my diffuse function coefficients could also be
bad!), but I'm not sure what I should do to adjust the fit set. I would
be very grateful if anyone could give me some advice, or point me in the
direction of a guide that could help me.

Many thanks!
Catharine Esterhuysen

------------------------------------------------------------------------
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
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Received on 2002-09-05 12:36:39