Subject: CCL:modifying (tuncating) basis sets?

From: "Hernan P Figueroa" <[email-masked]>
Date: Wed, 29 Aug 2001 10:56:44 -0700

Hi,
 I am working with diffuse basis set too, for Gold, Copper and Silver. As
Hannes, I would like to know if those basis set can be deleted safely or
they need to be recalculated, because the software that I am using
(CRYSTAL98) can not manage diffuse basis set. Please, could somebody tell me
how to recalculate these basis set (LANL2DZ, SBKJC, Stuttgart ITC) in order
to avoid diffuse gaussian function?
 I appreciate any information, thanks.
Hernan Figueroa
Department of Electrical Engineering
University of South Carolina
Phone: 803-777-0392
e-mail: [email-masked]
----- Original Message -----
From: Hannes Loeffler
To: [email-masked]
Sent: Tuesday, August 28, 2001 11:17 AM
Subject: CCL:modifying (truncating) basis sets?

Hello,

I want to use the LANL2DZ for Cu(2+).  Now, this basis set contains some
diffuse functions which should be unnecessary for a cation.  Some
publications
mention such truncated basis sets and some people in our lab also used to
truncate basis sets.

Well, I'm a little bit suspicious about such modifications.  Should such
modifications be done, i.e. is it safe?  When should a function be
considered
as diffuse?  (LANL2DZ for instance has three uncontracted (1 x s, 2 x p)
functions with exponents that "look" small.)  What about truncations in
contracted functions?

Hannes.

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