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  author    = {Sebastian Ehlert},
  year      = {2024},
  publisher = {The Open Journal},
  volume    = {9},
  number    = {103},
  pages     = {7169},
  journal   = {Journal of Open Source Software},
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@article{becke2005,
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@article{witte2017,
  title     = {Assessing {DFT-D3} damping functions across widely used density functionals: Can we do better?},
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  journal   = {J. Chem. Theory Comput.},
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  publisher = {ACS Publications}
}

@article{schroeder2015,
  title     = {Reformulation of the {D3} ({Becke}--{Johnson}) dispersion correction without resorting to higher than {C6} dispersion coefficients},
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  journal   = {J. Chem. Theory Comput.},
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@article{motamarri2020,
  title    = {DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations},
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  year     = {2020},
  issn     = {0010-4655},
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@article{sun2020,
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  title   = {{Recent developments in the PySCF program package}},
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  year    = {2020},
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  doi     = {10.1063/5.0006074},
  url     = {https://doi.org/10.1063/5.0006074}
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@article{smith2020,
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  volume  = {152},
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  year    = {2020},
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  doi     = {10.1063/5.0006002},
  url     = {https://doi.org/10.1063/5.0006002}
}


@article{steffen2023,
  author  = {Steffen, Julien},
  title   = {Caracal: A Versatile Ring Polymer Molecular Dynamics Simulation Package},
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  volume  = {19},
  number  = {16},
  pages   = {5334-5355},
  year    = {2023},
  doi     = {10.1021/acs.jctc.3c00568},
  url     = { https://doi.org/10.1021/acs.jctc.3c00568}
}

@article{smith2021,
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  title   = {{Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs}},
  journal = {J. Chem. Phys.},
  volume  = {155},
  number  = {20},
  pages   = {204801},
  year    = {2021},
  month   = {11},
  issn    = {0021-9606},
  doi     = {10.1063/5.0059356},
  url     = {https://doi.org/10.1063/5.0059356}
}

@article{hourahine2020,
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