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Mihaly Kallay

3 results in Authors: Mihaly Kallay

Theoretical and Computational Chemistry

Projected atomic orbitals as optimal virtual space for excited state projection-based embedding calculations

Ádám B. Szirmai, Bence Hégely, Attila Tajti, Mihály Kállay, Péter G. Szalay

Version 2 posted 13 March 2024

633

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Theoretical and Computational Chemistry

Basis-set limit CCSD(T) energies for large molecules with local natural orbitals and reduced-scaling basis-set corrections

David Mester, Peter Nagy, Mihaly Kallay

Version 1 posted 22 August 2024

173

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Theoretical and Computational Chemistry

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

Jozsef Csoka, Bence Hegely, Peter Nagy, Mihaly Kallay

Version 1 posted 23 February 2024

224

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