A fully numerical atomic program now handles fractional occupations and range-separated exchange, producing microhartree-accurate energies and HF/HFS ground-state reference tables for all elements up to Z=118.
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Fully numerical calculations on atoms with fractional occupations. Range-separated exchange functionals
A fully numerical atomic program now handles fractional occupations and range-separated exchange, producing microhartree-accurate energies and HF/HFS ground-state reference tables for all elements up to Z=118.