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

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

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