pyscfad.xtb.util.rcut_enuc_GFN1#

pyscfad.xtb.util.rcut_enuc_GFN1(kf, zeff, arep, precision=1e-08)[source]#

Cutoff radius for GFN1 nuclear repulsion energy.

\[q^2 exp(-\alpha r^k) / r < \epsilon\]