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PreprintCC BYChemRxiv

Sub-kJ/mol Precision at Practical Cost for Molecular Solids through Local Coupled Cluster Approaches

  • Khanh Ngoc Pham1
  • Marcin Modrzejewski2
  • Péter R. Nagy3,4,5
  • Jiří Klimeš1
5 affiliations
  1. 1Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Ke Karlovu 3, CZ-12116 Prague, Czech Republic
  2. 2Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland
  3. 3Department of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Műegyetem rkp. 3., H-1111 Budapest, Hungary
  4. 4HUN-REN–BME Quantum Chemistry Research Group, Műegyetem rkp. 3., H-1111 Budapest, Hungary
  5. 5MTA–BME Lendület Quantum Chemistry Research Group, Műegyetem rkp. 3., H-1111 Budapest, Hungary
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Abstract

Generation of numerically converged coupled-cluster reference energies of molecular crystals remains highly non-routine.Yet, such data points are critically needed as computational methodologies strive to reach correlated wave-function accuracy in condensed-phase systems.Localized-orbital coupled-cluster approaches applied within

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Cite

BibTeXRIS
BibTeX
@misc{pham2026subkjmol,
  title = {{Sub-kJ/mol Precision at Practical Cost for Molecular Solids through Local Coupled Cluster Approaches}},
  author = {Khanh Ngoc Pham and Marcin Modrzejewski and Péter R. Nagy and Jiří Klimeš},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15003524/v2},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15003524/v2},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Sub-kJ/mol Precision at Practical Cost for Molecular Solids through Local Coupled Cluster Approaches
AU  - Khanh Ngoc Pham
AU  - Marcin Modrzejewski
AU  - Péter R. Nagy
AU  - Jiří Klimeš
PY  - 2026
DA  - 2026/10/08
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15003524/v2
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15003524/v2
AB  - Generation of numerically converged coupled-cluster reference energies of molecular crystals remains highly non-routine.Yet, such data points are critically needed as computational methodologies strive to reach correlated wave-function accuracy in condensed-phase systems.Localized-orbital coupled-cluster approaches applied within
ER  -