pyscfad.xtb.util.rcut_erfc_over_r#

pyscfad.xtb.util.rcut_erfc_over_r(alpha, precision=1e-08)[source]#

Cutoff radius for \(E = erfc(\alpha r)/r\).

\[4\pi \int_{r_0}^{\infty} r erfc(\alpha r) dr < \epsilon\]