title: Constrained-pairing mean-field theory. V. Triplet pairing formalism.
abstract: Describing strong (also known as static) correlation caused by degenerate or nearly degenerate orbitals near the Fermi level remains a theoretical challenge, particularly in molecular systems. Constrained-pairing mean-field theory has been quite successful, capturing the effects of static correlation in bond formation and breaking in closed-shell molecular systems by using singlet electron entanglement to model static correlation at mean-field computational cost. This work extends the previous formalism to include triplet pairing. Additionally, a spin orbital extension of the "odd-electron" formalism is presented as a method for understanding electron entanglement in molecules.
authors.affiliation: Department of Chemistry, Rice University, Houston, Texas 77005-1827, USA.
authors.forename: Jason K
authors.initials: JK
authors.lastname: Ellis
authors.forename: Carlos A
authors.initials: CA
authors.lastname: Jiménez-Hoyos
authors.forename: Thomas M
authors.initials: TM
authors.lastname: Henderson
authors.forename: Takashi
authors.initials: T
authors.lastname: Tsuchimochi
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
mesh_terms: D055884:Chemical Hazard Release; D006859:Hydrogen / Q000737:chemistry; D009584:Nitrogen / Q000737:chemistry; D011789:Quantum Theory
chemical_list: D006859:Hydrogen; D009584:Nitrogen