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- W2013669215 abstract "Several approximate correlation methods have been assessed for bond breaking reactions in BH, HF, and CH4 by comparison to the full configuration interaction limit. Second-order Møller–Plesset perturbation theory, coupled-cluster singles and doubles (CCSD), coupled-cluster with perturbative triples [CCSD(T)], and the hybrid density-functional method Becke three parameter Lee–Yang–Parr have been considered. Both restricted and unrestricted references have been used along with the basis sets aug-cc-pVQZ, 6-31G**, and 6-31G* for BH, HF, and CH4 respectively. Among the methods considered, unrestricted CCSD and CCSD(T) provide potential energy curves which are the most parallel to the benchmark full CI curves, but the nonparallelity errors are fairly large (up to 6 and 4 kcal mol−1, respectively). Optimized-orbital coupled-cluster methods provide superior results but nevertheless exhibit approximately the same maximum errors." @default.
- W2013669215 created "2016-06-24" @default.
- W2013669215 creator A5012621100 @default.
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- W2013669215 date "2003-01-08" @default.
- W2013669215 modified "2023-10-14" @default.
- W2013669215 title "Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods" @default.
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- W2013669215 doi "https://doi.org/10.1063/1.1531658" @default.
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