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gold standard quantum chemistry

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3 results in Keywords: gold standard quantum chemistry

Theoretical and Computational Chemistry

Advancing non-atom-centered basis methods for more accurate interaction energies: benchmarks and large-scale applications

Balázs Lőrincz, Péter Nagy

Version 1 posted 23 October 2024

266

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Theoretical and Computational Chemistry

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

Apurba Nandi, Peter R. Nagy

Version 1 posted 12 December 2023

203

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Theoretical and Computational Chemistry

Enabling accurate and large-scale explicitly correlated CCSD(T) computations via a reduced-cost and parallel implementation

Bence Ladóczki, László Gyevi-Nagy, Péter R. Nagy, Mihály Kállay

Version 1 posted 11 February 2025

128

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