Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies
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https://figshare.com/articles/dataset/Assessment_of_CCSD_T_F12_Approximations_and_Basis_Sets_for_Harmonic_Vibrational_Frequencies/2032851
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资源简介：
We
consider basis set convergence and the effect of various approximations
to CCSD(T)-F12 for a representative sample of harmonic frequencies
(the HFREQ2014 set). CCSD(T*)(F12*)/cc-pVDZ-F12 offers a particularly
favorable compromise between accuracy and computational cost: its
RMSD <3 cm–1 from the valence CCSD(T) limit is
actually less than the remaining discrepancy with the experimental
value at the valence CCSD(T) limit (about 5 cm–1 RMSD). CCSD(T)-F12a and CCSD(T)-F12b appear to benefit from error
compensation between CCSD and (T).
创建时间：
2015-12-17
