Actinyl chlorides in a crystal environment embedding models based on frozen density embedding
| Main Author: | Severo Pereira Gomes, Andre |
|---|---|
| Format: | info dataset |
| Terbitan: |
, 2021
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| Subjects: | |
| Online Access: |
https://zenodo.org/record/4726920 |
Daftar Isi:
- This dataset collects inputs (pyadf scripts, dirac input files), outputs (dirac, pyadf, adf), embedding potentials and frozen densities for the Cs2UO2Cl4 and Cs2U(Np)O2Cl4 systems, related to the embedded cluster models discussed in the papers: "Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory", Phys. Chem. Chem. Phys., 2008,10, 5353-5362 "Towards systematically improvable models for actinides in condensed phase: the electronic spectrum of uranyl in Cs2UO2Cl4 as a test case", Phys. Chem. Chem. Phys., 2013,15, 15153-15162 Note this is not the dataset for the paper in question, but rather collects what I believe are the original pyadf inputs, plus roughly the same inputs but updated for the syntax accepted by pyadf circa 2016 (for Cs2UO2Cl4). Similarly, any dirac calculations have been carried out with roughly up to and including the 2016 version of the code. As such, this dataset serves as a "historical" checkpointing of the computational setups.