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Data: Regularized and Opposite spin-scaled functionals from Møller-Plesset adiabatic connection -- higher accuracy at lower cost (arXiv.2307.02715)

Name: Data: Regularized and Opposite spin-scaled functionals from Møller-Plesset adiabatic connection -- higher accuracy at lower cost (arXiv.2307.02715)
Keywords: Non-Covalent Interactions, Hartree-Fock, Electronic Structure Theory, Density Functional Theory

Research datakeyboard_double_arrow_right Dataset 07 Jul 2023 Netherlands Publisher:Zenodo

Authors: Daas, Kimberly J.; Kooi, Derk P.; Peters, Nina C.; Fabiano, Eduardo; Della Sala, Fabio; Gori-Giorgi, Paola; Vuckovic, Stefan;

doi: 10.5281/zenodo.8118099 , 10.5281/zenodo.8118100

Data: Regularized and Opposite spin-scaled functionals from Møller-Plesset adiabatic connection -- higher accuracy at lower cost (arXiv.2307.02715)

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Abstract

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

Funded by the Netherlands Organisation for Scientific Research under Vici grant 724.017.001.

Country

Netherlands

Related Organizations

National Research Council
Italy
Vrije Universiteit Amsterdam
Netherlands
Institute for Microelectronics and Microsystems
Italy
University of Fribourg
Switzerland

Keywords

Non-Covalent Interactions, Hartree-Fock, Electronic Structure Theory, Density Functional Theory

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