ArticleACS omega2023
Hydrogen-Atom Electronic Basis Sets for Multicomponent Quantum Chemistry.
Article in ACS omega, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- An Analytic Nuclear Energy Gradient for Multicomponent CCSD.Journal of chemical theory and computation · 2026Article
- Multicomponent Double-Hybrid Density Functional Theory.Journal of chemical theory and computation · 2025Article
- Capturing Correlation Effects in Positron Binding to Atoms and Molecules.Journal of chemical theory and computation · 2024Article
- Symmetry-Projected Nuclear-Electronic Hartree-Fock: Eliminating Rotational Energy Contamination.The journal of physical chemistry. A · 2023Article
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Authors and funding
4 authors.
Funding
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Abstract
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic orbitals approximation. This requires the selection of a one-particle electronic basis set which, in practice, is commonly a correlation-consistent basis set. In multicomponent method studies, it has been demonstrated that large electronic basis sets are required for quantum hydrogen nuclei to accurately describe electron-nuclear correlation. However, as we show in this study, much of the need for large electronic basis sets is due to the correlation-consistent electronic basis sets not being optimized to describe nuclear properties and electron-nuclear correlation. Herein, we introduce a series of correlation-consistent electronic basis sets for hydrogen atoms called cc-pV
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