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
Files
kappa_SPL2_Data.zip
Files
(697.7 kB)
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Additional details
Related works
- Is supplement to
- Preprint: 10.48550/arXiv.2307.02715 (DOI)