Published July 7, 2023 | Version v1
Dataset Open

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

Creators

  • 1. Vrije Universiteit Amsterdam
  • 2. Institute for Microelectronics and Microsystems (CNR-IMM)
  • 3. Université de Fribourg/Universität Freiburg

Description

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

Notes

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

Files

kappa_SPL2_Data.zip

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Additional details

Related works

Is supplement to
Preprint: 10.48550/arXiv.2307.02715 (DOI)