fixed build_hessian.py in example jobs to be consistent with most rec…

…ent tcpb
blevine37 · May 8, 2018 · ef92445 · ef92445
1 parent f190ca3
commit ef92445
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Showing 2 changed files with 6 additions and 3 deletions.
diff --git a/examples/ethylene_fomocasci/build_hessian.py b/examples/ethylene_fomocasci/build_hessian.py
@@ -40,12 +40,14 @@
     "precision":    "double",
     "threall":      1.0e-20,
 
-    "casscf":        "yes",
+    "casci":        "yes",
+    "fon":          "yes",
     "closed":       7,
     "active":       2,
     "cassinglets":  2,
     "castargetmult": 1,
-    "cas_energy_labels":    [(0, 1), (1, 1)]
+    "cas_energy_states": [0, 1],
+    "cas_energy_mults": [1, 1],
     }
 
 # build a dictionary containing all options

diff --git a/examples/ethylene_sacasscf/build_hessian.py b/examples/ethylene_sacasscf/build_hessian.py
@@ -45,7 +45,8 @@
     "active":       2,
     "cassinglets":  2,
     "castargetmult": 1,
-    "cas_energy_labels":    [(0, 1), (1, 1)]
+    "cas_energy_states": [0, 1],
+    "cas_energy_mults": [1, 1],
     }
 
 # build a dictionary containing all options