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Dataset for Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: a benchmark Quantum Monte Carlo study

    Laurel Washburn | University of Illinois at Urbana-Champaign
    Ada Sedova | Oak Ridge National Laboratory
    Paul Kent | Oak Ridge National Laboratory
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Description

Datasets for the calculations reported in "Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: A benchmark Quantum Monte Carlo study" by L. Washburn, A. Sedova, P. R. C. Kent. J. Chem. Phys. (2026) 165 (5): 054118. https://doi.org/10.1063/5.0332651. Includes the molecular geometries, QMCPACK, PySCF, and ORCA inputs and outputs, analysis scripts and files needed to reproduce all the figures and tables.

Funding Information

DOE Contract Number

AC05-00OR22725

Originating Research Organization

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization

Office of Science (SC)

Related Works

Details

DOI

https://doi.org/10.13139/ORNLNCCS/3383024

Release Date

July 29, 2026

Subject

BASIC BIOLOGICAL SCIENCES, CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Keywords

molecular simulations, Quantum Monte Carlo, QMCPACK

Dataset

Dataset Type

SM Specialized Mix

Cite This Dataset:

Washburn, L., Sedova, A., Kent, P. (2026). Dataset for Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: a benchmark Quantum Monte Carlo study. Oak Ridge National Laboratory. https://doi.org/10.13139/ORNLNCCS/3383024.

Acknowledgements

This work was carried out [in part] at Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725.