Skip navigation
Skip navigation

Efficient calculation of integrals in mixed ramp-Gaussian basis sets

McKemmish, Laura K.


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]

CollectionsANU Research Publications
Date published: 2015-04-02
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4916314


File Description SizeFormat Image
McKemmish Effcient Calculation 2015.pdf1.17 MBAdobe PDFThumbnail

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  20 July 2017/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator