Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.26193
Abstract: L.H.M. acknowledges the “Instituto Universitario de Materiales (IUMA)” for a research internship. The work in Alicante is supported by the projects AICO/2018/175 from the Regional Government (GVA/FSE) and FIS2015-64222-C2-2-P from the “Ministerio de Ciencia, Innovacion… read more here.
Keywords: double hybrid; functionals applied; applied atomic; nonempirical double ... See more keywords
Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States
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DOI: 10.1021/acs.jctc.1c00422
Abstract: Our recently presented range-separated (RS) double-hybrid (DH) time-dependent density functional approach [J. Chem. Theory Comput.17, 927 (2021)] is combined with spin-scaling techniques. The proposed spin-component-scaled (SCS) and scaled-opposite-spin (SOS) variants are thoroughly tested for almost… read more here.
Keywords: double hybrid; density functional; theory; separated double ... See more keywords
Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database
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DOI: 10.1021/acs.jctc.2c00426
Abstract: Double-hybrid density functional theory (DHDFT) offers a pathway to accuracy approaching composite wavefunction approaches such as G4 theory. However, the Görling–Levy second-order perturbation theory (GLPT2) term causes them to partially inherit the slow ∝L–3 (with… read more here.
Keywords: set convergence; basis; basis set; double hybrid ... See more keywords
Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation
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DOI: 10.3390/molecules25215174
Abstract: Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper treatment of short-range interactions of common density functionals with the correct description of long-range… read more here.
Keywords: condensed phase; double hybrid; plane waves; gaussian plane ... See more keywords