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- W146007480 endingPage "51" @default.
- W146007480 startingPage "29" @default.
- W146007480 abstract "Abstract The correlation consistent composite approach (ccCA) is a thermochemical model devised to achieve energetics (i.e. enthalpies of formation, ionization potentials, and proton affinities) akin to those obtained using electronic correlation methods such as CCSD(T) at the complete basis set limit, but at much greater computational efficiency. While the approach has proven great utility, the prediction of features of potential energy surfaces, bond formation and bond breaking, and excited states can warrant a multireference wavefunction-based approach. This report illustrates the development of MR-ccCA, a multireference analog of ccCA, which is based upon a CASPT2 reference. The successful application of MR-ccCA has been demonstrated in the study of potential energy curves of C 2 , spectroscopic constants of C 2 , N 2 , and O 2 , and properties of silicon compounds and a few other first row and second row molecules." @default.
- W146007480 created "2016-06-24" @default.
- W146007480 creator A5050542476 @default.
- W146007480 creator A5058793147 @default.
- W146007480 date "2012-01-01" @default.
- W146007480 modified "2023-09-24" @default.
- W146007480 title "Ab Initio Composite Approaches" @default.
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