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We present a natural orbital-based implementation of the intermediateHamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space.The use of natural orbital significantly reduces the computational cost and canautomatically choose an appropriate active space. The new method retains thecharge transfer separability of the original intermediate Hamiltonian Fockspace coupled-cluster method and gives excellent performance for valence,Rydberg, and charge-transfer excited states. It offers significantcomputational advantages over the popular equation of motion coupled clustermethod for excitation energy calculations, especially when one is interested inthe calculation of large no excited states.

An Efficient Fock Space Multi-reference Coupled Cluster Method based on Natural Orbitals: Theory, Implementation, and Benchmark