Data for the article doi:https:10.1016/bs.aiq.2023.01.003

Data for the article doi:https:10.1016/bs.aiq.2023.01.003Physically meaningful solutions of optimized effective potential equations in a finite basis set within KS-DFT framework, Aditi Singh, Vignesh Balaji Kumar, Ireneusz Grabowski, Szymon Śmiga, Advances in Quantum Chemistry vol. 87, 2023, 297-317General informationTitle of the dataset: "Data for the article doi:https:10.1016/bs.aiq.2023.01.003 "AuthorsIreneusz GrabowskiInstitute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, Torun, PolandSzymon ŚmigaInstitute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, Torun, PolandVignesh KumarInstitute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, Torun, PolandAditi SinghInstitute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, Torun, PolandDescription: Data for the article: Physically meaningful solutions of optimized effective potential equations in a finite basis set within KS-DFT framework, Aditi Singh, Vignesh Balaji Kumar, Ireneusz Grabowski, Szymon Śmiga, Advances in Quantum Chemistry vol. 87, 2023, 297-317 (2023)   doi:https:10.1016/bs.aiq.2023.01.003         Contact person for questions: Ireneusz GrabowskiKeywords used to describe the data topic: OEP, DFT, GL2Language information: EnglishData overview:This data collection contains data supporting the article https:10.1016/bs.aiq.2023.01.003Sharing and access informationLicense: CC0 Creative Commons Zero 4.0Link to publications that use the data: https:10.1016/bs.aiq.2023.01.003Recommended citation for the data: https:10.1016/bs.aiq.2023.01.003Methodological informationThe dataset contains data used in the article doi:https:10.1016/bs.aiq.2023.01.003Data-specific informationFile data_tab_1_1.txt contains data necessary to reproduce numbers from Table 1 (OEPx part) in the article i.e., Total energies (in Hartree) for He atom obtained from OEPx METHOD in the format:Basis set; SVD_ON_FA; SVD_ON_NONE; SVD_OFF_FA; SVD_OFF_NONEFile data_tab_1_2.txt contains data necessary to reproduce numbers from Table 1 (OEP-GL2 part) in the article, i.e. Total energies (in Hartree) for He atom obtained from OEP-GL2 METHOD in the format:Basis set; SVD_ON_FA; SVD_ON_NONE; SVD_OFF_FA; SVD_OFF_NONEFile data_tab_1_3.txt contains data necessary to reproduce numbers from Table 1 (OEP-sc part) in the article, i.e. Total energies (in Hartree) for He atom obtained from OEP-GL2 METHOD in the format:Basis set; SVD_ON_FA; SVD_ON_NONE; SVD_OFF_FA; SVD_OFF_NONEFile data_tab_2.txt contains data necessary to reproduce numbers from Table 2 ) in the article i.e., Total ground-state energies (in Hartree) obtained with the OEP-GL2 and OEPx methods in the format:Atom; OEP-GL2_numerical; OEP-GL2_LCAO; OEPx_numerical; OEP-GL2_LCAOFile data_tab_3.txt contains data necessary to reproduce numbers from Table 3 ) in the article i.e., Ionization potentials (in Hartree) obtained from the HOMO orbital energies of the neutral atoms from OEP-GL2 and OEPx methods in the format:Atom; OEP-GL2_numerical; OEP-GL2_LCAO; OEPx_numerical; OEP-GL2_LCAOFile data_fig_1_1.txt contains data necessary to reproduce numbers from Fig_1 (OEPx part) in the article i.e., Total energies for He atom obtained from OEPx METHOD as a function of SVD cutoff parameters in the format:SVD_cut_off; basis_set;OEP_LCAO;OEP_numericalFile data_fig_1_2.txt contains data necessary to reproduce numbers from Fig_1 (OEP-GL2 part) in the article i.e., Total energies for He atom obtained from OEP-GL2 METHOD as a function of SVD cutoff parameters in the format:SVD_cut_off; basis_set;OEP_LCAO;OEP_numericalFile data_fig_2_1.txt contains data necessary to reproduce numbers from Fig_2 (OEPx part) in the article i.e., Total energies for Mg atom obtained from OEPx METHOD as a function of SVD cutoff parameters in the format:SVD_cut_off; basis_set;OEP_LCAO;OEP_numericalFile data_fig_2_2.txt contains data necessary to reproduce numbers from Fig_2 (OEP-GL2 part) in the article, i.e., Total energies for Mg atom obtained from OEP-GL2 METHOD as a function of SVD cutoff parameters in the format:SVD_cut_off; basis_set;OEP_LCAO;OEP_numerical