DIRECT CI METHOD IN RESTRICTED CONFIGURATION-SPACES

A configuration interaction (CI) method in restricted CI (RCI) space o btained by imposing inequality-type restrictions on the occupancies of groups of molecular orbitals (MOs) was studied. The direct CI approac h in such space was analyzed, and some recommendations concerning prac tical implementation of the RCI method are given. The corresponding pr ogram has been written in FORTRAN 77 for an IBM 486 DX personal comput er and has been used for electronic structure calculations on transiti on metal complexes using a valence MO basis with the INDO approximatio n. (C) 1996 by John Wiley & Sons, Inc.