Peter Liebmann, Gilda Loew, et al.
JACS
The n-particle space of a configuration interaction (CI) calculation, spanned by configuration state functions (CSF's), is partitioned into subspaces defined, relative to a set of zeroth-order CSF's, by the type of orbital excitation and by the lowest order of the Rayleigh-Schrödinger perturbative correction contributed by the subspace. A method is given for determining CSF's spanning the ith-order subspace which contains those and only those functions that have a nonzero interaction through the Hamiltonian with some member of the (f- l)th-order subspace. These subspaces are anticipated to be of considerable use in structuring and interpreting configuration interaction wavefunctions.
Peter Liebmann, Gilda Loew, et al.
JACS
B. Liu
The Journal of Chemical Physics
A.D. McLean, G.H. Loew, et al.
Journal of Molecular Spectroscopy
W.T. Zemke, R.E. Olson, et al.
The Journal of Chemical Physics