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- W2077970159 abstract "It is well known that the convergence of harmonic frequencies with respect to the basis set size in traditional correlated calculations is slow. We now report that the convergence of cubic and quartic force constants in traditional CCSD(T) calculations on H2O with Dunning’s cc-pVXZ family of basis sets is also frustratingly slow. As an alternative, we explore the performance of R12-based explicitly correlated methods at the CCSD(T) level. Excellent convergence of harmonic frequencies and cubic force constants is provided by these explicitly correlated methods with R12-suited basis irrespective of the used standard approximation and/or the correlation factor. The Slater type geminal, however, outperforms the linear r12 for quartic force constants and vibrational anharmonicity constants. The converged force constants from explicitly correlated CCSD(T) calculations succeed in reproducing the fundamental frequencies of water molecule with spectroscopic accuracy after corrections for post-CCSD(T) effects are made." @default.
- W2077970159 created "2016-06-24" @default.
- W2077970159 creator A5002727198 @default.
- W2077970159 creator A5015156976 @default.
- W2077970159 creator A5049168710 @default.
- W2077970159 creator A5072345483 @default.
- W2077970159 date "2010-08-19" @default.
- W2077970159 modified "2023-10-17" @default.
- W2077970159 title "Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods" @default.
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- W2077970159 doi "https://doi.org/10.1063/1.3464837" @default.
- W2077970159 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20726634" @default.
- W2077970159 hasPublicationYear "2010" @default.
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