Main part of periodic table
What is important for accurancy test on numerical atomic orbitals?
For numerical atomic orbital used in ABACUS, its construction idea originates from local expansion
of planewaves. The space spanned by numerical atomic orbitals is a subspace of the one spanned by planewaves.
Therefore, numerical atomic orbitals should reproduce information of planewaves as much as possible.
Moreover, the wavefunction from planewave calculation relies on the pseudopotential, which indicates
the dependence of numerical atomic orbitals on specific pseudopotential and thus pseudopotentials and
numerical atomic orbitals are always tested together in this page.
For more information about ABACUS numerical atomic orbitals, see
Systematically improvable optimized atomic basis sets for ab. initio. calculations.
PRESENTLY NO TEST DATA IN THIS PAGE AVAILABLE.
Lanthanide and Actinide
Note: pseudopotentials of Lanthanide and Actinide are not widely investigated in literature presently, use pseudopotentials of this two groups elements with caution.
