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A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods

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Demoulin,  Baptiste
Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Izsák,  Róbert
Research Group Izsák, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Kozma, B., Tajti, A., Demoulin, B., Izsák, R., Nooijen, M., & Szalay, P. G. (2020). A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods. Journal of Chemical Theory and Computation, 16(7), 4213-4225. doi:10.1021/acs.jctc.0c00154.


Cite as: http://hdl.handle.net/21.11116/0000-0007-AB12-4
Abstract
The numerous existing publications on benchmarking quantum chemistry methods for excited states rarely include Charge Transfer (CT) states, although many interesting phenomena in, e.g., biochemistry and material physics involve the transfer of electrons between fragments of the system. Therefore, it is timely to test the accuracy of quantum chemical methods for CT states, as well. In this study we first propose a new benchmark set consisting of dimers having low-energy CT states. On this set, the vertical excitation energy has been calculated with Coupled Cluster methods including triple excitations (CC3, CCSDT-3, CCSD(T)(a)*), as well as with methods including full or approximate doubles (CCSD, STEOM-CCSD, CC2, ADC(2), EOM-CCSD(2)). The results show that the popular CC2 and ADC(2) methods are much less accurate for CT states than for valence states. On the other hand, EOM-CCSD seems to have similar systematic overestimation of the excitation energies for both types of states. Among the triples methods the novel EOM-CCSD(T)(a)* method including noniterative triple excitations is found to stand out with its consistently good performance for all types of states, delivering essentially EOM-CCSDT quality results.