title: Effect of Triples to Dipole Moments in Fock-Space Multireference Coupled Cluster Method.
abstract: In this paper, we present the new implementation of partial triples for the dipole moment of doublet radicals in Lagrangian formulation of Fock-space multireference coupled cluster (Λ-FSMRCC) response method. We have implemented a specific scheme of noniterative triples, in addition to singles and doubles schemes, which accounts for the effects appearing at least at the third order in dipole moments. The method is applied to the ground states of OH, OOH, HCOO, CN, CH, and PO radicals.
authors.affiliation: Physical Chemistry Division, National Chemical Laboratory , Pune-411008, India.
authors.forename: Lalitha
authors.initials: L
authors.lastname: Ravichandran
authors.affiliation: Physical Chemistry Division, National Chemical Laboratory , Pune-411008, India.
authors.forename: Nayana
authors.initials: N
authors.lastname: Vaval
authors.affiliation: Physical Chemistry Division, National Chemical Laboratory , Pune-411008, India.
authors.forename: Sourav
authors.initials: S
authors.lastname: Pal