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The development of better approximations to the exact exchange-correlation functional is essential to the accuracy of density functionals. A recent study suggested that functionals with few parameters provide more accurate electron densities than recently developed many-parameter functionals for light closed-shell atomic systems. In this study, we calculated electron densities, their gradients, and Laplacians of Ne, Ne6+, and Ne8+ using 19 electronic structure methods, and we compared them to the CCSD reference results. Two basis sets, namely, aug-cc-pωCV5Z and aug-cc-pV5Z, are utilized in the calculations. We found that the choice of basis set has a significant impact on the errors and rankings of some of the selected methods. The errors of electron densities, their gradients, and Laplacians calculated with the aug-cc-pV5Z basis set are substantially reduced, especially for Minnesota density functionals, as compared to the results using the aug-cc-pωCV5Z basis set (a larger basis set utilized in earlier work (Medvedev et al. Science 2017, 355, 49-52)). The rankings of the M06 suite of functionals among the 19 methods are greatly improved with the aug-cc-pV5Z basis set. In addition, the performances of the HSE06, BMK, MN12-L, and MN12-SX functionals are also improved with the aug-cc-pV5Z basis set. The M06 suite of functionals is capable of providing accurate electron densities, gradients, and Laplacians using the aug-cc-pV5Z basis set, and thus it is suitable for a wide range of applications in chemistry and physics.
Bibliographical noteFunding Information:
*(X.H.) E-mail: firstname.lastname@example.org. *(D.G.T.) E-mail: email@example.com. ORCID Donald G. Truhlar: 0000-0002-7742-7294 Xiao He: 0000-0002-4199-8175 Funding This work was supported by the Ministry of Science and Technology of China (No. 2016YFA0501700), National Natural Science Foundation of China (No. 21673074), Youth Top-Notch Talent Support Program of Shanghai, NYU-ECNU Center for Computational Chemistry at NYU Shanghai, and U.S. Department of Energy, Basic Energy Sciences (Award DESC0012702 to the Inorganometallic Catalysis Design Center).
This work was also supported in part by the National Science Foundation of the U.S.A. under Grant CHE-1464536. Notes The authors declare no competing financial interest.