title: Toward enabling large-scale open-shell equation-of-motion coupled cluster calculations: triplet states of β-carotene.
abstract: In this paper we discuss the application of novel parallel implementation of the coupled cluster (CC) and equation-of-motion coupled cluster methods (EOMCC) in calculations of excitation energies of triplet states in β-carotene. Calculated excitation energies are compared with experimental data, where available. We also provide a detailed description of the new parallel algorithms for iterative CC and EOMCC models involving singles and doubles excitations.
authors.affiliation: William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O. Box 999, Richland, Washington 99352, United States.
authors.forename: Han-Shi
authors.initials: HS
authors.lastname: Hu
authors.forename: Kiran
authors.initials: K
authors.lastname: Bhaskaran-Nair
authors.forename: Edoardo
authors.initials: E
authors.lastname: Aprà
authors.forename: Niranjan
authors.initials: N
authors.lastname: Govind
authors.forename: Karol
authors.initials: K
authors.lastname: Kowalski
mesh_terms: D000465:Algorithms; D008956:Models, Chemical; D009038:Motion; D011789:Quantum Theory; D019207:beta Carotene / Q000737:chemistry*
chemical_list: D019207:beta Carotene