With singular value decomposition (SVD) we examine the compressibility of long-range dispersion interactions. Making use of localized couple-cluster singles and doubles (CCSD) orbitals, we analyze the amplitudes of occupied-virtual orbital pairs corresponding to dispersion energies between distant sites of hydrocarbon chains. The SVD analysis strongly suggests that only three virtual orbitals per occupied obital are required to account for the majority of the dispersion energies. Further decomposition of the SVD results also provides insight into which occupied/virtual orbitals dominate dispersion, and whether it is π or σ orbitals which contribute most to dispersion in conjugated systems.

Compressibility of intramolecular dispersion interactions

2019 Fall National Meeting

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