Simple Composite Approach to Efficiently Estimate Basis Set Limit CCSD(T) Harmonic Frequencies and Reaction Thermochemistry
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https://figshare.com/articles/dataset/Simple_Composite_Approach_to_Efficiently_Estimate_Basis_Set_Limit_CCSD_T_Harmonic_Frequencies_and_Reaction_Thermochemistry/24573595
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资源简介：
We introduce a simple strategy that combines the G3(MP2)
composite
method and explicitly correlated coupled cluster CCSD(T)-F12 method
to efficiently estimate complete basis set CCSD(T) molecular geometries
and harmonic vibrational frequencies at the cost of a double-ζ
basis set calculation. Based on a large test set of 61 neutral, ionic,
and open-shell molecules, and additionally 31 molecules in the HFREQ2014
data set, we demonstrate that this composite strategy has an average
accuracy of 2 cm–1 or better relative to complete
basis set CCSD(T) values. Using this approach, we estimated 696 CCSD(T)/CBS
reaction energies of small to medium-sized systems containing up to
6 heavy atoms and confirmed existing approximations that use small
basis set density functional theory methods [e.g., M06-2X/6-31+G(d)]
to calculate thermal contributions to reaction enthalpies and Gibbs
free energies that are accurate to within 0.2 kcal mol–1 on average.
创建时间：
2023-11-16
