title: Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory.
abstract: To treat large molecules with accurate ab initio quantum chemistry, reduced scaling correlated wave function methods are now commonly employed. Optimization of these wave functions in practice requires some approximation of the two-electron integrals. Both Cholesky decomposition (CD) and density fitting (DF) are widely used approaches to approximate these integrals. Here, we compare CD and DF for use in local multireference singles and doubles configuration interaction (LMRSDCI). DF-LMRSDCI provides less accurate total energies than CD-LMRSDCI, but both methods are accurate for energy differences. However, DF-LMRSDCI is significantly less computationally expensive than CD-LMRSDCI on the molecules tested, suggesting that DF-LMRSDCI is an efficient, often sufficiently accurate alternative to our previously reported CD-LMRSDCI method.
authors.affiliation: Departments of †Chemistry and ‡Mechanical and Aerospace Engineering, ∥Program in Applied and Computational Mathematics, and ¶Andlinger Center for Energy and the Environment, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: David B
authors.initials: DB
authors.lastname: Krisiloff
authors.affiliation: Departments of †Chemistry and ‡Mechanical and Aerospace Engineering, ∥Program in Applied and Computational Mathematics, and ¶Andlinger Center for Energy and the Environment, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Caroline M
authors.initials: CM
authors.lastname: Krauter
authors.affiliation: Departments of †Chemistry and ‡Mechanical and Aerospace Engineering, ∥Program in Applied and Computational Mathematics, and ¶Andlinger Center for Energy and the Environment, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Francis J
authors.initials: FJ
authors.lastname: Ricci
authors.affiliation: Departments of †Chemistry and ‡Mechanical and Aerospace Engineering, ∥Program in Applied and Computational Mathematics, and ¶Andlinger Center for Energy and the Environment, Princeton University , Princeton, New Jersey 08544, United States.
authors.forename: Emily A
authors.initials: EA
authors.lastname: Carter