title: Efficient calculation of integrals in mixed ramp-Gaussian basis sets.
abstract: Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, RampItUp. These new basis sets have significant potential to (1) give some speed-up (estimated at up to 20% for large molecules in fully optimised code) to general-purpose Hartree-Fock (HF) and density functional theory quantum chemistry calculations, replacing all-Gaussian basis sets, and (2) give very large speed-ups for calculations of core-dependent properties, such as electron density at the nucleus, NMR parameters, relativistic corrections, and total energies, replacing the current use of Slater basis functions or very large specialised all-Gaussian basis sets for these purposes. This initial implementation already demonstrates roughly 10% speed-ups in HF/R-31G calculations compared to HF/6-31G calculations for large linear molecules, demonstrating the promise of this methodology, particularly for the second application. As well as the reduction in the total primitive number in R-31G compared to 6-31G, this timing advantage can be attributed to the significant reduction in the number of mathematically complex intermediate integrals after modelling each ramp-Gaussian basis-function-pair as a sum of ramps on a single atomic centre.
authors: Department of Physics and Astronomy, University College London, London, United KingdomResearch School of Chemistry, Australian National University, Canberra, Australia.
authors: Laura K
authors: LK
authors: McKemmish
mesh_terms: D000465:Algorithms; D004583:Electrons; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D012984:Software; D013997:Time Factors