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Surprisingly Good Performance of XYG3 Family Functionals Using Scaled KS-MP3 Correlation
- Source :
- J. Phys. Chem. Lett 12, 9368-9376 (2021)
- Publication Year :
- 2021
-
Abstract
- By adding a GLPT3 (third-order G\"orling-Levy perturbation theory, or KS-MP3) term E3 to the XYG7 form for a double hybrid, we are able to bring down WTMAD2 (weighted total mean absolute deviation) for the very large and chemically diverse GMTKN55 benchmark to an unprecedented 1.17 kcal/mol, competitive with much costlier composite wavefunction ab initio approaches. Intriguingly: (a) the introduction of E3 makes an empirical dispersion correction redundant; (b) GGA or mGGA semilocal correlation functionals offer no advantage over LDA in this framework; (c) if a dispersion correction is retained, then simple Slater exchange leads to no significant loss in accuracy. It is possible to create a 6-parameter functional with WTMAD2=1.42 that has no post-LDA DFT components and no dispersion correction in the final energy.
- Subjects :
- Physics - Chemical Physics
Subjects
Details
- Database :
- arXiv
- Journal :
- J. Phys. Chem. Lett 12, 9368-9376 (2021)
- Publication Type :
- Report
- Accession number :
- edsarx.2108.12885
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1021/acs.jpclett.1c02838