Data for the article doi:https:10.1016/bs.aiq.2023.01.003
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
General information
Title of the dataset: "Data for the article doi:https:10.1016/bs.aiq.2023.01.003 "
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
Aditi Singh
Institute of Physics, Faculty of Physics, Astronomy, and Informatics, Nicolaus Copernicus University in Torun, Torun, Poland
Description: 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 Grabowski
Keywords used to describe the data topic: OEP, DFT, GL2
Language information: English
Data overview:
This data collection contains data supporting the article https:10.1016/bs.aiq.2023.01.003
Sharing and access information
License: CC0 Creative Commons Zero 4.0
Link to publications that use the data: https:10.1016/bs.aiq.2023.01.003
Recommended citation for the data: https:10.1016/bs.aiq.2023.01.003
Methodological information
The dataset contains data used in the article doi:https:10.1016/bs.aiq.2023.01.003
Data-specific information
File 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_NONE
File 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_NONE
File 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_NONE
File 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_LCAO
File 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_LCAO
File 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_numerical
File 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_numerical
File 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_numerical
File 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
(2023)