Influence of the complete basis set approximation, tight weighted‐core, and diffuse functions on the DLPNO‐CCSD(T1) atomization energies of neutral H,C,O‐compounds
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DOI: 10.1002/jcc.27033
Abstract: The impact of complete basis set extrapolation schemes (CBS), diffuse functions, and tight weighted‐core functions on enthalpies of formation predicted via the DLPNO‐CCSD(T1) reduced Feller‐Peterson‐Dixon approach has been examined for neutral H,C,O‐compounds. All tested three‐point… read more here.
Keywords: basis; basis set; tight weighted; weighted core ... See more keywords