Improving the Accuracy of the Charge Transfer Integrals Obtained by Coupled Cluster Theory, MBPT(2), and TDDFT.


Theoretical modeling of the charge transport in organic materials in the diabatic representation requires an accurate evaluation of the charge transfer integrals. In this paper, we show that the coupled cluster and MBPT(2) approaches are the methods of choice for performing the benchmark calculations of this quantity, in contrast to some recently published… (More)
DOI: 10.1021/acs.jctc.5b00837

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