Efficient calculation of integrals in mixed ramp-Gaussian basis sets
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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.author | McKemmish, Laura K. | |
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dc.date.accessioned | 2015-07-06T03:22:01Z | |
dc.date.available | 2015-07-06T03:22:01Z | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/1885/14218 | |
dc.description.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. | |
dc.format | 14 pages | |
dc.publisher | American 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.source | The Journal of Chemical Physics | |
dc.title | Efficient calculation of integrals in mixed ramp-Gaussian basis sets | |
dc.type | Journal article | |
local.identifier.citationvolume | 142 | |
dcterms.dateAccepted | 2015-03-16 | |
dc.date.issued | 2015-04-02 | |
local.identifier.absfor | 030701 - Quantum Chemistry | |
local.identifier.ariespublication | U4217927xPUB847 | |
local.publisher.url | https://www.aip.org/ | |
local.type.status | Published Version | |
local.contributor.affiliation | McKemmish, L. K., Research School of Chemistry, The Australian National University | |
local.identifier.essn | 1089-7690 | |
local.bibliographicCitation.issue | 13 | |
local.bibliographicCitation.startpage | 134104 | |
local.identifier.doi | 10.1063/1.4916314 | |
local.identifier.absseo | 970103 - Expanding Knowledge in the Chemical Sciences | |
dc.date.updated | 2015-12-10T09:21:51Z | |
local.identifier.scopusID | 2-s2.0-84926653970 | |
Collections | ANU Research Publications |
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File | Description | Size | Format | Image |
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McKemmish Effcient Calculation 2015.pdf | 1.17 MB | Adobe PDF |
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