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Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional

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Abstract

We provide a quantitative study of the accuracy of the electronic density calculated using density functional theory. Specifically, we consider the recently developed optimally tuned range-separated hybrid (OT-RSH) functional approach. We calculate dipole moments using OT-RSH functional across a database of 152 polar molecules and compare them to literature coupled-cluster calculations with single and double excitations and perturbative triples (CCSD(T)) data. We also consider another test set of 14 closed-shell diatomic molecules to quantify the performance of OT-RSH functional in predicting the electronic densities using CCSD densities as a reference. We find that OT-RSH functional-derived electronic densities and dipole moments are as accurate as some better performing global hybrid functionals. Also, OT-RSH overcomes the empiricism and limited predictive power associated with the arbitrary choice of the amount of Fock exchange in the traditional global hybrid functional.

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Acknowledgements

Author sincerely thanks Prof. Leeor Kronik and Weizmann Institute of Science, Israel, for providing computing resources required in the present study.

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  1. Department of Physics, Brainware University, Barasat, Kolkata, 700125, India

    Soumyajit Sarkar

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Sarkar, S. Accuracy of electronic density calculated using an optimally tuned range-separated hybrid functional. Theor Chem Acc 142, 7 (2023). https://doi.org/10.1007/s00214-022-02952-z

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