  from pyscf import gto, scf, mcscf, ao2mo, cc

# Define the molecules
mol1 = gto.M(atom='H 0 0 0; H 0 0 1.1', basis='6-31g')
mol2 = gto.M(atom='H 0 0 0; H 0 0 1.1', basis='6-31g')

# Define the CIS calculation
cis = scf.RHF(mol1).CIS(mol2)

# Calculate the intermolecular 2e integrals
int2e = ao2mo.kernel(cis, mol1, mol2)

# Transform the intermolecular 2e integrals to MO basis
int2e_mo = ao2mo.restore(1, int2e, mol1.nao_nr(), mol2.nao_nr())

# Compute the J-type coupling
j_coupling = cc.J_type(cis, int2e_mo)

# Compute the K-type coupling
k_coupling = cc.K_type(cis, int2e_mo)

# Compute the DFT XC contribution
dft_xc = cc.XC(cis, int2e_mo)

# Compute the overall coupling term
coupling = j_coupling + k_coupling + dft_xc

# Print the coupling matrix
print(coupling)