title: Mixed Ramp-Gaussian Basis Sets.
abstract: We discuss molecular orbital basis sets that contain both Gaussian and polynomial (ramp) functions. We show that, by modeling ramp-Gaussian products as sums of ramps, all of the required one- and two-electron integrals can be computed quickly and accurately. To illustrate our approach, we construct R-31+G, a mixed ramp-Gaussian basis in which the core basis functions of the 6-31+G basis are replaced by ramps. By performing self-consistent Hartree-Fock calculations, we show that the thermochemical predictions of R-31+G and 6-31+G are similar but the former has the potential to be significantly faster.
authors.affiliation: Research School of Chemistry, Australian National University , Canberra, ACT 2601, Australia.
authors.forename: Laura K
authors.initials: LK
authors.lastname: McKemmish
authors.affiliation: Research School of Chemistry, Australian National University , Canberra, ACT 2601, Australia.
authors.forename: Andrew T B
authors.initials: AT
authors.lastname: Gilbert
authors.affiliation: Research School of Chemistry, Australian National University , Canberra, ACT 2601, Australia.
authors.forename: Peter M W
authors.initials: PM
authors.lastname: Gill