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• W2073506004 abstract "We compare dispersion and induction interactions for noble gas dimers and for Ne, methane, and 2-butyne with HF and LiF using a variety of functionals (including some specifically parameterized to evaluate dispersion interactions) with ab initio methods including CCSD(T) and MP2. We see that inductive interactions tend to enhance dispersion and may be accompanied by charge-transfer. We show that the functionals do not generally follow the expected trends in interaction energies, basis set superposition errors (BSSE), and interaction distances as a function of basis set size. The functionals parameterized to treat dispersion interactions often overestimate these interactions, sometimes by quite a lot, when compared to higher level calculations. Which functionals work best depends upon the examples chosen. The B3LYP and X3LYP functionals, which do not describe pure dispersion interactions, appear to describe dispersion mixed with induction about as accurately as those parametrized to treat dispersion. We observed significant differences in high-level wavefunction calculations in a basis set larger than those used to generate the structures in many of the databases. We discuss the implications for highly parameterized functionals based on these databases, as well as the use of simple potential energy for fitting the parameters rather than experimentally determinable thermodynamic state functions that involve consideration of vibrational states." @default.
• W2073506004 created "2016-06-24" @default.
• W2073506004 creator A5011861467 @default.
• W2073506004 creator A5011989115 @default.
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• W2073506004 date "2012-10-04" @default.
• W2073506004 modified "2023-09-30" @default.
• W2073506004 title "Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 <i>ab initio</i> methods: Dispersion, induction, and basis set superposition error" @default.
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• W2073506004 doi "https://doi.org/10.1063/1.4755990" @default.
• W2073506004 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3477180" @default.
• W2073506004 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23039587" @default.
• W2073506004 hasPublicationYear "2012" @default.
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