Published February 1, 2022
| Version v2
Dataset
Open
Dataset: Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
Authors/Creators
- 1. CNRS UMR8523, CNRS / Universite de Lille
Description
This dataset collects the unprocessed (= outputs from calculations) results discussed in the paper titled "Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations", by Xiang Yuan, Luvas Visscher and Andre Severo Pereira Gomes. It also contains the figures used in the manuscript.
Files
Files
(9.7 MB)
| Name | Size | Download all |
|---|---|---|
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md5:ec85ecff246796ed09367f74a8257276
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3.9 MB | Download |
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md5:96428de5ea28a70abcd8cc9c24f8689d
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3.6 MB | Download |
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md5:9f0dfd9a23b89f04c073cbce9d92177f
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2.2 MB | Download |
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md5:676e94d597d5e8e2c7fc1292240e653e
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54.7 kB | Download |
Additional details
Related works
- Is cited by
- Journal article: 10.1063/5.0087243 (DOI)
- Preprint: arXiv:2202.01146 (arXiv)
Funding
- Agence Nationale de la Recherche
- CompRIXS - Computation of Resonant Inelastic X-ray Scattering in the condensed phase across the whole periodic table ANR-19-CE29-0019
- Agence Nationale de la Recherche
- Cappa - Physiques et Chimie de l'Environnement Atmosphérique ANR-11-LABX-0005
- Agence Nationale de la Recherche
- ULNE - ULNE ANR-16-IDEX-0004