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• W4220895194 abstract "Recently, more attention have been paid on the construction of dipole moment functions (DMF) using theoretical methods. However, the computational methods to construct DMFs are not validated as much as those for potential energy surfaces do. In this letter, using Ar ⋯ He as an example, we tested how spectroscopy-accuracy DMFs can be constructed using ab initio methods. We especially focused on the basis set dependency in this scenario, i.e., the convergence of DMF with the sizes of basis sets, basis set superposition error, and mid-bond functions. We also tested the explicitly correlated method, which converges with smaller basis sets than the conventional methods do. This work can serve as a pictorial sample of all these computational technologies behaving in the context of constructing DMFs." @default.
• W4220895194 created "2022-04-03" @default.
• W4220895194 creator A5017191609 @default.
• W4220895194 creator A5059941270 @default.
• W4220895194 date "2022-02-01" @default.
• W4220895194 modified "2023-10-16" @default.
• W4220895194 title "Basis sets dependency in constructing spectroscopy-accuracy <i>Ab Initio</i> global electric dipole moment functions" @default.
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• W4220895194 doi "https://doi.org/10.1063/1674-0068/cjcp2111244" @default.
• W4220895194 hasPublicationYear "2022" @default.
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