Adaptive Approximations to the Exact-Exchange Optimized Effective Potential

This dataset contains the numerical data and figures supporting the manuscript “Adaptive Approximations to the Exact-Exchange Optimized Effective Potential.” The archive provides the data underlying the finite-basis exact-exchange optimized effective potential (OEPx) calculations and the proposed adaptive response-space approach. The central idea of the work is to use physically motivated response functions from established model exchange potentials as compact auxiliary directions for the OEP equation, while determining their coefficients directly from the projected OEP condition. The dataset includes numerical data and corresponding figures for the exchange potentials, potential differences, electron densities, density differences, response-space eigenvalue spectra, adaptive coefficients, response-space dimensions and ranks, and benchmark errors. Results are provided for the 16-system exchange-only benchmark as well as detailed analyses of representative Ne and CO systems. The archive covers the response-space constructions based on Becke-Johnson (BJ), Räsänen-Pittalis-Proetto (RPP), Gritsenko-van Leeuwen-van Lenthe-Baerends (GLLB), Krieger-Li-Iafrate (KLI), and localized Hartree-Fock (LHF) response functions, including one- and multidimensional adaptive spaces and occupied-orbital and occupied-pair representations. For each major analysis, the corresponding machine-readable numerical data are provided together with the figures generated from those data. The archive also contains OEPx reference results and, for selected Ne and CO comparisons, CCSD(T)-based potential and density data used as correlated reference quantities. The dataset is intended to facilitate inspection, reproduction, and further analysis of the results presented in the manuscript, including the accuracy, numerical conditioning, response-space structure, and spatial behavior of the proposed adaptive OEP representations.