Description
Data corresponding to the work <em>Gradient expansions for the large-coupling strength limit of the Møller-Plesset adiabatic connection</em> (https://arxiv.org/abs/2111.13146).
The zip file contains:
- Data for the functional E_el and W_1/2 for all the systems presented in the article (.csv files)
- Minimising positions for all the systems presented in the article (.csv files)
- Checkpoint Files for all the calculations done with PySCF 1.7.6.
The zip file contains:
- Data for the functional E_el and W_1/2 for all the systems presented in the article (.csv files)
- Minimising positions for all the systems presented in the article (.csv files)
- Checkpoint Files for all the calculations done with PySCF 1.7.6.
Date made available | 2021 |
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Publisher | Zenodo |