Data: Gradient expansions for the large-coupling strength limit of the Møller-Plesset adiabatic connection (arXiv:2111.13146)

  • Timothy Daas (Creator)
  • Derk Kooi (Creator)
  • Arthur Grooteman (Creator)
  • Michael Seidl (Creator)
  • P Gori Giorgi (Creator)

Dataset

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.
Date made available2021
PublisherZenodo

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