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Results

In this study, we obtained previously existing codes, and modified them to implement the same density functional, improve numerical accuracy, and regularize input and output. One code was originally written as a Hartree-Fock atomic structure program, and so required more substantial modifications. The codes had different functionality, and so different subsets were used to treat each case, as indicated in the table below.






next up previous
Next: Error budget Up: Atomic Reference Data for Electronic Structure Calculations Previous: Radial grids