Decomposition of deformation density into orbital components

In this research, deformation density matrix has been introduced as matrix representation of the density difference between the complex and fragments. The deformation density matrix is then diagonalized to obtain the magnitude of displaced charges as eigenvalues. Correspondingly, the eigenvectors reveal the spaces responsible for reorganization of the electrons because of the complex formation. The formalism has been applied on some CO₂ planar clusters, and the results showed that how the deformation density can be successfully separated into in-plane and out-of-plane contributions. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008