Efficient calculation of integrals in mixed ramp-Gaussian basis sets
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]
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|McKemmish Effcient Calculation 2015.pdf||1.17 MB||Adobe PDF|
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