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sunqm committed Sep 4, 2024
1 parent ffc36bd commit 04fbb18
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions pyscf/df/autoaux.py
Original file line number Diff line number Diff line change
Expand Up @@ -53,9 +53,9 @@ def _primitive_emin_emax(basis):
r_exp = np.einsum('pi,pq,qi->i', cs, r_ints, cs)

k = 2**(2*l+1) * factorial(l+1)**2 / factorial(2*l+2)
# Eq (9) in the paper
#e_eff = 2 * k**2 / (np.pi * r_exp)
# r_exp**2 is applied in bse. For primitive functions, this leads to
# Eq (9) in the paper, e_eff = 2 * k**2 / (np.pi * r_exp) is a typo.
# See also https://github.com/MolSSI-BSE/basis_set_exchange/issues/317
# For primitive functions, following expression leads to
# e_eff = exponent of the basis
e_eff = 2 * k**2 / (np.pi * r_exp**2)
# For primitive functions, e_eff may be slightly different to the
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