Published October 21, 2020
| Version 1.1
Dataset
Open
Dataset: Relativistic EOM-CCSD for core-excited and core-ionized state energiesbased on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian
Authors/Creators
- 1. Laboratoire de Physique des Lasers, Atomes et Molécules, CNRS UMR 8523, Université de Lille
- 2. DTU Chemistry–Department of Chemistry, Technical University of Denmark
- 3. Department of Chemistry, University of Michigan
Description
This dataset collects the unprocessed (= outputs from calculations) and processed (jupyter notebooks) results discussed in the paper titled "Relativistic EOM-CCSD for core-excited and core-ionized state energies based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian", by Loïc Halbert, Marta Lopez Vidal, Avijit Shee, Sonia Coriani and Andre Severo Pereira Gomes. It also contains the figures used in the manuscript.
Notes
ASPG and LH acknowledge support from PIA ANR project CaPPA (ANR-11-LABX-0005-01), the Franco-German project CompRIXS (Agence nationale de la recherche ANR-19-CE29-0019, Deutsche Forschungsgemeinschaft JA 2329/6-1), I-SITE ULNE projects OVER-SEE and MESONM International Associated Laboratory (LAI) (ANR-16-IDEX-0004), the French Ministry of Higher Education and Research, region Hautsde France council and European Regional Development Fund (ERDF) project CPER CLIMIBIO, and the French national supercomputing facilities (grants DARI A0050801859, A0070801859).
MLV and SC acknowledge support from DTU Chemistry (start-up Ph.D. grant).MLV acknowledges support from COST (CM1405)
Files
hamiltonian_at-.png
Files
(235.1 MB)
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Additional details
Related works
- Documents
- Software: 10.5281/zenodo.4836496 (DOI)
- Is derived from
- Software: 10.5281/zenodo.4836496 (DOI)
- Software: 10.5281/zenodo.3572669 (DOI)
- Is supplement to
- Preprint: arXiv:2011.08549 (arXiv)
- Journal article: 10.1021/acs.jctc.0c01203 (DOI)