The supporting file contains the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials DOI: 10.1021/acs.jpclett.4c01979
Authors
Ireneusz Grabowski
Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, Torun, Poland
Szymon Śmiga
Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, Torun, Poland
Vignesh Kumar
Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, Torun, Poland
General information
Title of the dataset: "Supporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, J. Chem. Phys. Lett, XXX, 2024, DOI: 10.1021/acs.jpclett.4c01979
Description: Supporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, J. Chem. Phys. Lett, XXX, 2024, DOI: 10.1021/acs.jpclett.4c01979
Contact person for questions: Ireneusz Grabowski
Keywords used to describe the data topic: exchange-correlation functional,exchange-correlation potentials DFT, KS-DFT, hybrid functionals
Language information: English
Data overview:
Supporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, J. Chem. Phys. Lett, XXX, 2024, DOI: 10.1021/acs.jpclett.4c01979
Sharing and accessing information
License: CC0 Creative Commons Zero 1.0
Link to publications that use the data: not available yet
Recommended citation for the data: V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, J. Chem. Phys. Lett, XXX, 2024, DOI: 10.1021/acs.jpclett.4c01979
Methodological information
Supporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, J. Chem. Phys. Lett, XXX, 2024, DOI: 10.1021/acs.jpclett.4c01979
Data-specific information
File ccsd_t_average_global_error.dat contains the individual values of the average relative errors for all hybrid functionals for the CCSD(T) benchmark set for the article V. Kumar, S. Śmiga, and I. Grabowski A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, J. Chem. Phys. Lett, XXX, 2024, DOI: 10.1021/acs.jpclett.4c01979 Definitions, details, systems, and basis sets can be found in the article.
Data format: no of functional# functional_name functional_type HF_cfs Delta_rho*Vxc Delta_Vxc Delta_Et Delta_ip Delta_rho Delta_Vc Delta_rho_c
(2024-05)
