Turning gold standard quantum chemistry into a routine simulation tool: predictive properties for large molecular systems

Project Information

aCCuracy

Grant agreement ID: 101076972

DOI

10.3030/101076972

EC signature date 7 June 2023

Start date 1 July 2023

End date 30 June 2028

Funded under

• European Research Council (ERC)

Total cost

€ 1 175 215,00

EU contribution

€ 1 175 215,00

Coordinated by

BUDAPESTI MUSZAKI ES GAZDASAGTUDOMANYI EGYETEM
Hungary

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Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (15)

Basis-Set Limit CCSD(T) Energies for Large Molecules with Local Natural Orbitals and Reduced-Scaling Basis-Set Corrections

Author(s): Dávid Mester, Péter R. Nagy, Mihály Kállay
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.26434/CHEMRXIV-2024-RK909

Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces

Author(s): József Csóka, Bence Hégely, Péter R. Nagy, Mihály Kállay
Published in: The Journal of Chemical Physics, Issue 160, 2024, ISSN 0021-9606
Publisher: AIP Publishing
DOI: 10.26434/CHEMRXIV-2024-N4ZHB

Advanced computation of enthalpies for a range of hydroformylation reactions with a predictive power to match experiments

Author(s): Tamara Papp, Péter R. Nagy, Tamás Kégl
Published in: Chemical Physics Letters, Issue 861, 2025, ISSN 0009-2614
Publisher: Elsevier BV
DOI: 10.26434/CHEMRXIV-2024-58B3H

Enabling Accurate and Large-Scale Explicitly Correlated CCSD(T) Computations via a Reduced-Cost and Parallel Implementation

Author(s): Bence Ladóczki, László Gyevi-Nagy, Péter R. Nagy, Mihály Kállay
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.26434/CHEMRXIV-2025-T3Z9K

Combining state-of-the-art quantum chemistry and machine learning make gold standard potential energy surfaces accessible for medium-sized molecules

Author(s): Apurba Nandi; Peter R. Nagy
Published in: Artificial Intelligence Chemistry, 2023, ISSN 2949-7477
Publisher: Elsevier
DOI: 10.26434/CHEMRXIV-2023-NJJN0

Nature Communications

Author(s): Mirela Puleva; Leonardo Medrano Sandonas; Balázs Lőrincz; Jorge Charry; David M. Rogers; Péter R. Nagy; Alexandre Tkatchenko
Published in: Nature Communications, 2025, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.26434/CHEMRXIV-2025-F6615

Overview of Developments in the MRCC Program System

Author(s): Dávid Mester, Péter R. Nagy, József Csóka, László Gyevi-Nagy, P. Bernát Szabó, Réka A. Horváth, Klára Petrov, Bence Hégely, Bence Ladóczki, Gyula Samu, Balázs D. Lőrincz, Mihály Kállay
Published in: The Journal of Physical Chemistry A, Issue 129, 2025, ISSN 1089-5639
Publisher: American Chemical Society (ACS)
DOI: 10.26434/CHEMRXIV-2025-BDHWF

Polarizable AMOEBA Model for Simulating Mg²⁺·Protein·Nucleotide Complexes

Author(s): Julian M. Delgado, Péter R. Nagy, Sameer Varma
Published in: Journal of Chemical Information and Modeling, Issue 64, 2024, ISSN 1549-9596
Publisher: American Chemical Society (ACS)
DOI: 10.26434/CHEMRXIV-2023-BVNDW

Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments

Author(s): Benjamin X. Shi, Andrea Zen, Venkat Kapil, Péter R. Nagy, Andreas Grüneis, Angelos Michaelides
Published in: Journal of the American Chemical Society, Issue 145, 2023, ISSN 0002-7863
Publisher: American Chemical Society (ACS)
DOI: 10.26434/CHEMRXIV-2023-H4CZL-V2

Journal of Chemical Physics

Author(s): József Csóka; Bence Hégely; Péter R. Nagy; Mihály Kállay
Published in: The Journal of Chemical Physics, 2024, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.26434/CHEMRXIV-2024-N4ZHB

Journal of Chemical Theory and Computation

Author(s): P. Bernát Szabó; József Csóka; Mihály Kállay; Péter R. Nagy
Published in: Journal of Chemical Theory and Computation, 2023, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.48550/ARXIV.2311.10048

State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms

Author(s): Péter R. Nagy
Published in: Chemical Science, 2024, ISSN 2041-6539
Publisher: The Royal Society of Chemistry
DOI: 10.26434/CHEMRXIV-2024-XTCZV

Journal of the American Chemical Society

Author(s): Shi, Benjamin X.; Zen, Andrea; Kapil, Venkat; Nagy, Péter R.; Grüneis, Andreas; Michaelides, Angelos
Published in: Journal of the American Chemical Society, 2023, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.26434/CHEMRXIV-2023-H4CZL-V2

Advancing Non-Atom-Centered Basis Methods for More Accurate Interaction Energies: Benchmarks and Large-Scale Applications

Author(s): Balázs D. Lőrincz, Péter R. Nagy
Published in: The Journal of Physical Chemistry A, Issue 128, 2024, ISSN 1089-5639
Publisher: American Chemical Society (ACS)
DOI: 10.26434/CHEMRXIV-2024-W71SS

Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications

Author(s): P. Bernát Szabó, József Csóka, Mihály Kállay, Péter R. Nagy
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.48550/ARXIV.2311.10048