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Efficient calculation of integrals in mixed ramp-Gaussian basis sets

McKemmish, Laura K.

Description

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...[Show more]

dc.contributor.authorMcKemmish, Laura K.
dc.date.accessioned2015-07-06T03:22:01Z
dc.date.available2015-07-06T03:22:01Z
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/14218
dc.description.abstractAlgorithms 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.
dc.format14 pages
dc.publisherAmerican Institute of Physics
dc.rights© 2015 AIP Publishing LLC.http://www.sherpa.ac.uk/romeo/issn/0021-9606/..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 6/07/15)
dc.sourceThe Journal of Chemical Physics
dc.titleEfficient calculation of integrals in mixed ramp-Gaussian basis sets
dc.typeJournal article
local.identifier.citationvolume142
dcterms.dateAccepted2015-03-16
dc.date.issued2015-04-02
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationU4217927xPUB847
local.publisher.urlhttps://www.aip.org/
local.type.statusPublished Version
local.contributor.affiliationMcKemmish, L. K., Research School of Chemistry, The Australian National University
local.identifier.essn1089-7690
local.bibliographicCitation.issue13
local.bibliographicCitation.startpage134104
local.identifier.doi10.1063/1.4916314
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2015-12-10T09:21:51Z
local.identifier.scopusID2-s2.0-84926653970
CollectionsANU Research Publications

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