@@ -0,0 +1,731 @@
+from pyscf import gto%0A%0A# Disable basis normalization otherwise the basis contraction coefficients are%0A# scaled to meet basis normalization%0Agto.mole.NORMALIZE_GTO = False%0A%0Amol = gto.M(%0A    atom='''H 0 0 -0.8; H  0 0 0.8''',%0A    unit='Bohr',%0A    basis='''%0AH S%0A6.   0.7  0.4%0A2.   0.6  0.3%0A0.8  0.5  0.2%0AH P%0A0.9  1.%0A''',%0A    cart=True)%0A%0Aprint('contraction coefficients of shell 0:')%0Aprint(mol.bas_ctr_coeff(0))%0Aprint('contraction coefficients of shell 1:')%0Aprint(mol.bas_ctr_coeff(1))%0A%0Aprint('integrals int1e_ipnuc_cart for shells (0, 1)')%0Ashells = (0, 1)%0Aprint(mol.intor_by_shell('int1e_ipnuc_cart', shells))%0A%0Aprint('integrals int2e_cart for shells (0, 1, 2, 2)')%0Ashells = (0, 1, 2, 2)%0Aprint(mol.intor_by_shell('int2e_cart', shells))%0A

Add an example for pyscf interface (issue #69)