pyscf · MatthewRHermes · Aug 19, 2025 · Jul 17, 2025 · Jul 17, 2025 · Jul 17, 2025
diff --git a/examples/mcpdft/00-simple_mcpdft.py b/examples/mcpdft/00-simple_mcpdft.py
diff --git a/examples/mcpdft/01-different_functionals.py b/examples/mcpdft/01-different_functionals.py
diff --git a/examples/mcpdft/02-hybrid_functionals.py b/examples/mcpdft/02-hybrid_functionals.py
diff --git a/examples/mcpdft/03-metaGGA_functionals.py b/examples/mcpdft/03-metaGGA_functionals.py
@@ -1,3 +1,7 @@
+# patch dft2.libxc (must be done before loading mpcdft module)
+from pyscf import dft
+from pyscf import dft2
+dft.libxc = dft2.libxc
 #!/usr/bin/env/python
 from pyscf import gto, scf, mcpdft
 
@@ -8,15 +12,6 @@
 
 mf = scf.RHF (mol).run ()
 
-# The translation of Meta-GGAs and hybrid-Meta-GGAs [PNAS, 122, 1, 2025, e2419413121; https://doi.org/10.1073/pnas.2419413121]
-
-# Translated-Meta-GGA
-mc = mcpdft.CASCI(mf, 'tM06L', 6, 8).run ()
-
-# Hybrid-Translated-Meta-GGA
-tM06L0 = 't' + mcpdft.hyb('M06L',0.25, hyb_type='average')
-mc = mcpdft.CASCI(mf, tM06L0, 6, 8).run ()
-
 # MC23: meta-hybrid on-top functional [PNAS, 122, 1, 2025, e2419413121; https://doi.org/10.1073/pnas.2419413121]
 
 # State-Specific

diff --git a/examples/mcpdft/11-grid_scheme.py b/examples/mcpdft/11-grid_scheme.py
diff --git a/examples/mcpdft/15-state_average.py b/examples/mcpdft/15-state_average.py
diff --git a/examples/mcpdft/16-multi_state.py b/examples/mcpdft/16-multi_state.py
diff --git a/examples/mcpdft/41-state_average.py b/examples/mcpdft/41-state_average.py