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Theoretical and Computational Chemistry

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Bence Hegely

2 results in Authors: Bence Hegely

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

531

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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

196

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