Subject: CCL: Re: 5d and 6d functions in basis set

From: "Stefan Fau" <fau_at_qtp.ufl.edu>
Date: Wed, 10 Dec 2003 13:05:16 -0500

Hi Ohyun,

my speculation on this is as follows:
cartesian d-functions are linear combinations of the five
"pure" d-functions and an s-function of the same exponent.
Therefore, using cartesian d-functions introduces an
additional s-function into the basis set. This may lead to
near linear dependence problems in larger basis sets.
Since many smaller basis sets are part of Gaussians basis
set library, it is probably more likely that the GEN keyword
is used to specify large basis sets. Hence the 5D default.

Stefan
______________________________________________________________________
Dr. Stefan Fau                    |      fau_at_qtp.ufl.edu
University of Florida             |     (352) 392-6714
Quantum Theory Project
2319 NPB #92, P.O.Box 118435
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