Adaptation of one-electron basis sets to spatial confinements

A method that generates out of a given orbital basis set its analog appropr iate for describing the effects of a spatial confinement is presented. The method is based on the requirement that the one-particle model spaces for t he confined and for the unconfined systems are equivalent in the sense of a criterion derived from the basis-set-generating eigenvalue equations. (C) 1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 341-347,1999.