title: Double asymptotic expansion of three-center electronic repulsion integrals.
abstract: A double asymptotic expansion for the evaluation of three-center electron repulsion integrals (ERIs) in the long-range limit is presented. For the definition of this limit, a natural division of space based on the atomic coordinates and basis function exponents in utilized. The resulting analytical expression for the calculation of three-center ERIs in the long-range limit are implemented in the density functional theory program deMon2k. Validation and benchmark calculations of n-alkanes, hydrogen saturated graphene sheets and hydrogen saturated diamond blocks are discussed. It is shown that for a sufficient large number of long-range ERIs, the linear scaling regime is reached.
authors.affiliation: Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508 A.P. 14-740 México D.F. 07000, Mexico. aalvarezi@cinvestav.mx
authors.forename: A
authors.initials: A
authors.lastname: Alvarez-Ibarra
authors.forename: A M
authors.initials: AM
authors.lastname: Köster