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An open-source library for reduced-density matrix-based analysis and computation
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README.md


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OpenRDM

An open-source library for reduced-density matrix-based analysis and computation.

OVERVIEW

OpenRDM is a standalone quantum chemistry software that adopts multiconfigurational pair-density functional theory (MCPDFT) to provide an accurate and efficient description of static and dynamical correlation effects in strongly-correlated systems.

Its plugin to the Psi4 quantum chemistry program package can be found here.

Please refer to the documentation for further details about OpenRDM.

INSTALLATION

The installation procedure is detailed in the documentation.

For user's convenience, we have placed a configure script in project's root directory; Feel free to change its contents to address your needs.

KNOWN ISSUES

If you have any problems working with OpenRDM software, please take a glance at the Known Issues page of the documentation.

You can report bugs or request new features by opening issues and submitting pull requests. Feel free to contact the author for any feedbacks or suggestions.

HOW TO CITE US

We appreciate your time for using OpenRDM and do our best to keep the program up-to-date. Your support through citing the following manuscripts helps us to add more exciting features to OpenRDM and improve its performance in its future releases.

[1] M. Mostafanejad and A. E. DePrince III, J. Chem. Theory Comput. 15, 290-302 (2019). "Combining Pair-Density Functional Theory and Variational Two-Electron Reduced-Density Matrix Methods"

[2] M. Mostafanejad, M. D. Liebenthal, and A. E. DePrince III arXiv:1911.11162 (2019). "Global hybrid multiconfiguration pair-density functional theory"

[3] J. W. Mullinax, L. N. Koulias, E. Maradzike, M. Mostafanejad, E. Epifanovsky, G. Gidofalvi, and A. E. DePrince III, J. Chem. Theory Comput. 15, 6164-6178 (2019). "Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory"

[4] J. Fosso-Tande, T.-S. Nguyen, G. Gidofalvi, and A. E. DePrince III, J. Chem. Theory Comput., 12, 2260-2271 (2016). "Large-scale variational two-electron reduced-density-matrix-driven complete active space self-consistent field methods"

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