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Multireference coupled cluster theory in Fock space

with an application tos-tetrazine

Summary

A Fock space multireference coupled cluster method based on incomplete model spaces is described. Some of the essential computational aspects of the theory are discussed with the aid of the diagrammatic representation of the equations. An application to the calculation of ionization potentials and excitation energies ofs-tetrazine is presented along with comparisons with conventionalab initio calculations and experimental results.

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Rittby, C.M.L., Bartlett, R.J. Multireference coupled cluster theory in Fock space. Theoret. Chim. Acta 80, 469–482 (1991). https://doi.org/10.1007/BF01119666

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Key words

  • Coupled cluster method
  • Incomplete models spaces
  • Electronic transition energies