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Ab InitioComposite Approaches-Chapter Two:Potential Energy Surfaces and Excited Electronic States

Elsevier Science & Technology
DOI: 10.1016/b978-0-444-59440-2.00002-8
  • Multireference
  • Correlation Consistent
  • Potential Energy Surface
  • Excited State
  • Chemistry
  • Computer Science


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 C2, spectroscopic constants of C2, N2, and O2, and properties of silicon compounds and a few other first row and second row molecules.

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