Formulation of the coupled cluster theory with localized orbitals in correlation calculations on polymers

It is shown that in the framework of coupled cluster theory both the correlation energy per unit cell and quasi‐particle band structures of polymers can be computed directly from matrix elements of the excitation operator and the two‐electron integrals calculated in localized orbital basis. Further, it is described how to thake advantage of the localized nature of the orbitals applied. Ab initio test calculations on a finite model system similar to the Pariser–Parr–Pople Hamiltonian are presented.