Use of discrete basis sets in configuration interaction calculation
Abstract
In order to avoid the problems associated with the use of continuum excited states in configuration interaction calculations we have investigated the effect of confining the states of atoms and atomic complexes in spherical boxes with finite radii. It is shown that good orthogonal basis sets can be generated and that the calculated values of physically significant quantities are effectively independent of the box radius over a large range of values. Multicentre integrals of any type can also be calculated using such a basis set to express the orbitals on neighbouring ions. Some examples are given.
 Publication:

Computer Physics Communications
 Pub Date:
 December 1979
 DOI:
 10.1016/00104655(79)900031
 Bibcode:
 1979CoPhC..18..331A