diff --git a/source/quickstart.rst b/source/quickstart.rst index 170c8cc9..d86b878c 100644 --- a/source/quickstart.rst +++ b/source/quickstart.rst @@ -109,11 +109,11 @@ PySCF offers a number of different standard schemes for localizing MOs, e.g., Pi >>> from pyscf import lo >>> occ_orbs = rhf_h2o.mo_coeff[:, rhf_h2o.mo_occ > 0.] - >>> fb_h2o = lo.Boys(mol_h2o, occ_orbs, rhf_h2o) # Foster-Boys - >>> loc_occ_orbs = fb.kernel() + >>> fb_h2o = lo.Boys(mol_h2o, occ_orbs) # Foster-Boys + >>> loc_occ_orbs = fb_h2o.kernel() >>> virt_orbs = rhf_h2o.mo_coeff[:, rhf_h2o.mo_occ == 0.] - >>> pm_h2o = lo.PM(mol_h2o, virt_orbs, rhf_h2o) # Pipek-Mezey - >>> loc_virt_orbs = pm.kernel() + >>> pm_h2o = lo.PM(mol_h2o, virt_orbs) # Pipek-Mezey + >>> loc_virt_orbs = pm_h2o.kernel() Knizia's intrinsic bond orbitals can be computed as (cf. `local_orb/04-ibo_benzene_cubegen.py `_):