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Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs.
Garniron Y, Applencourt T, Gasperich K, Benali A, Ferté A, Paquier J, Pradines B, Assaraf R, Reinhardt P, Toulouse J, Barbaresco P, Renon N, David G, Malrieu JP, Véril M, Caffarel M, Loos PF, Giner E, Scemama A. Garniron Y, et al. Among authors: giner e. J Chem Theory Comput. 2019 Jun 11;15(6):3591-3609. doi: 10.1021/acs.jctc.9b00176. Epub 2019 May 29. J Chem Theory Comput. 2019. PMID: 31082265
Chemically accurate excitation energies with small basis sets.
Giner E, Scemama A, Toulouse J, Loos PF. Giner E, et al. J Chem Phys. 2019 Oct 14;151(14):144118. doi: 10.1063/1.5122976. J Chem Phys. 2019. PMID: 31615253
By combining extrapolated selected configuration interaction (sCI) energies obtained with the Configuration Interaction using a Perturbative Selection made Iteratively algorithm with the recently proposed short-range density-functional correction for basis-set incompleteness [ …
By combining extrapolated selected configuration interaction (sCI) energies obtained with the Configuration Interaction using a Perturbative …
A basis-set error correction based on density-functional theory for strongly correlated molecular systems.
Giner E, Scemama A, Loos PF, Toulouse J. Giner E, et al. J Chem Phys. 2020 May 7;152(17):174104. doi: 10.1063/5.0002892. J Chem Phys. 2020. PMID: 32384859
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies on a mapping between wave-f …
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional t …
81 results