An efficient method for removing the self-consistent field (SCF) diagonalization bottleneck is
proposed for systems of weakly interacting components. The method is based on the
equations of the locally projected SCF for molecular interactions (SCF MI) which utilize
absolutely localized nonorthogonal molecular orbitals expanded in local subsets of the
atomic basis set. A generalization of direct inversion in the iterative subspace for
nonorthogonal molecular orbitals is formulated to increase the rate of convergence of the …