AllElectronANCParam

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AllElectronANCParam

Section System::Species
Type float
Default 4.0

Default value for the parameter anc_a of the species_full_anc species, the parameter a of the analytic norm-conserving regularized Coulomb potential of [Gygi, J. Chem. Theory Comput. 19, 1300 (2023)]. This is useful for specifying multiple atoms without specifying the species block.

It has the dimension of an inverse length, and the code uses the scaled radius $a Z r$, so the regularization length is $1/(aZ)$ bohr and depends on the atomic number. The default value of 4 has only been validated for hydrogen; for a heavy atom it puts the regularization far below any usable grid spacing, and a smaller value should be used.

It is only used by species_full_anc and is ignored for the other all-electron types.


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