Abstract
The Hilbert space approach to the internal (isoelectronic) hardness and softness kernels is presented at the global and subsystem resolutions. A separation of components due to the intramolecular polarization (P) and external charge transfer (CT) is performed by projections into the complementary subspaces spanned by the P-vectors, eigenvectors of the molecular linear response operator, and the constant CT-vector. The quantities reflecting the P–CT coupling are discussed and explicit transformations between the (P, CT)-resolved perturbations and responses are reported.
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