Published October 9, 2020 | Version v1
Dataset Open

Note: The performance of CIPSI on the ground state electronic energy of benzene

Authors/Creators

  • 1. CNRS
  • 2. Universite Paul Sabatier

Description

This archive contains the outputs of the calculations runs to estimate the full configuration interacion ground state energy of the benzene molecule, with the cc-pVDZ basis set.

The calculations were run with Quantum Package, and we also provide the submission scripts where the input parameters are specified.

The localized orbitals are provided as an input.

 

This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No. 863481)

 

 

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Additional details

Related works

Cites
Software: 10.5281/zenodo.3677565 (DOI)
Is supplement to
Preprint: arXiv:2008.11145v2 (arXiv)
Journal article: 10.1063/5.0027617 (DOI)

References

  • arXiv:2008.11145v2
  • doi:10.1063/5.0027617