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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


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