Data: Regularized and Opposite spin-scaled functionals from Møller-Plesset adiabatic connection -- higher accuracy at lower cost (arXiv.2307.02715)
Publication date: 7 Lug 2023
Data corresponding to the work Regularized and Opposite spin-scaled functionals from Møller-Plesset adiabatic connection -- higher accuracy at lower cost (https://arxiv.org/abs/2307.02715). The zip file contains: - The data of the S22, NCCE31, S66x8, B30, B30x8, x40 and water hexamers datasets. - the data_com and data_frag files contain E_HF, Ex, MP2-SS, MP2-OS, LDA-int, GEA-int for respectively the complex and sum of the fragments for all the complexes (.npy and .csv). - data_kappa_com and data_frag_com files contain [kappa_os 0.6, kappa_ss 0.6], [kappa_os 0.7, kappa_ss 0.7], ..., [kappa_os 1.7, kappa_ss 1.7] for respectively the complex and sum of the fragments for all the complexes (.npy and .csv). -See README.txt for more information
