title: The multilevel CC3 coupled cluster model.
abstract: We present an efficient implementation of the closed shell multilevel coupled cluster method where coupled cluster singles and doubles (CCSD) is used for the inactive orbital space and CCSD with perturbative triples (CC3) is employed for the smaller active orbital space. Using Cholesky orbitals, the active space can be spatially localized and the computational cost is greatly reduced compared to full CC3 while retaining the accuracy of CC3 excitation energies. For the small organic molecules considered we achieve up to two orders of magnitude reduction in the computational requirements.
authors.affiliation: Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway.
authors.forename: Rolf H
authors.initials: RH
authors.lastname: Myhre
authors.affiliation: Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway.
authors.forename: Henrik
authors.initials: H
authors.lastname: Koch