A method of selection of basis functions for the quantum chemical desc
ription of atoms and molecules inside spherical and cuboidal cavities
is presented. The method consists of two independent steps. First, the
appropriate GTO or STO exponents are chosen by fitting the basis func
tions to cutoff orbitals. The criterion of maximal orbital density ins
ide the cavity is next applied to form the final model orbital space.
The method presents the fundamental advantage over many other methods
of being trivially applicable in standard quantum chemical progam pack
ages. As an illustration, the method is applied to the hydrogen atom i
n a spherical box. The use of contracted basis functions is also discu
ssed. (C) 1996 John Wiley & Sons, Inc.