cclib · berquist · Oct 25, 2025 · Oct 12, 2025 · Oct 12, 2025 · Oct 12, 2025
diff --git a/cclib/parser/serenityparser.py b/cclib/parser/serenityparser.py
@@ -102,7 +102,8 @@ def extract(self, inputfile, line):
                     diis = float(line.split()[2])
                     scftargets.append(numpy.array([ethresh, rmsd, diis]))
                     self.set_attribute("scftargets", scftargets)
-        if "Total Energy" in line:
+
+        if line.startswith("Total Energy ("):
             self.append_attribute("scfenergies", float(line.split()[3]))
 
         if line.strip().startswith("Origin chosen as:"):
@@ -177,3 +178,19 @@ def extract(self, inputfile, line):
                 homos = int(line.split()[0])
                 line = next(inputfile)
             self.set_attribute("homos", [homos - 1])  # Serenity starts at 1, python at 0
+
+        if line.split()[1:3] == ["MP2", "Results"] or line.split()[1:3] == [
+            "(Local-)MP2",
+            "Results",
+        ]:
+            # Serenity has no higher order than MP2 and cannot do geometry optimization with it,
+            # but still may contain several MP2 energies in one file.
+            if hasattr(self, "mpenergies"):
+                self.logger.warning("Warning: Multiple MP2 energies in Serenity!")
+            line = next(inputfile)
+            # skip forward to string "Total Energy", but only for max 20 lines
+            i = 0
+            while not line.strip().startswith("Total Energy") and i < 20:
+                line = next(inputfile)
+                i += 1
+            self.append_attribute("mpenergies", [line.split()[2]])
diff --git a/data/Serenity/serenity1.6.1/water_mp2/h2o.xyz b/data/Serenity/serenity1.6.1/water_mp2/h2o.xyz
@@ -0,0 +1,5 @@
+3
+
+O      1.784914    1.262422    0.511985
+H      2.648237    1.072929    0.131631
+H      1.183168    1.256816   -0.238835
diff --git a/data/Serenity/serenity1.6.1/water_mp2/h2o/h2o.FockMatrix.res.h5 b/data/Serenity/serenity1.6.1/water_mp2/h2o/h2o.FockMatrix.res.h5
diff --git a/data/Serenity/serenity1.6.1/water_mp2/h2o/h2o.dmat.res.h5 b/data/Serenity/serenity1.6.1/water_mp2/h2o/h2o.dmat.res.h5
diff --git a/data/Serenity/serenity1.6.1/water_mp2/h2o/h2o.energies.res b/data/Serenity/serenity1.6.1/water_mp2/h2o/h2o.energies.res
@@ -0,0 +1,6 @@
+System_ID 1761076383904056638
+ENUM_INDEX  ENERGY
+         5  9.1468130260
+         6  -122.5542759448
+       102  37.8218786769
+       601  0.0000000000
diff --git a/data/Serenity/serenity1.6.1/water_mp2/h2o/h2o.orbs.res.h5 b/data/Serenity/serenity1.6.1/water_mp2/h2o/h2o.orbs.res.h5
diff --git a/data/Serenity/serenity1.6.1/water_mp2/h2o/h2o.settings b/data/Serenity/serenity1.6.1/water_mp2/h2o/h2o.settings
@@ -0,0 +1,123 @@
+#=======================================================
+# NOTE:
+# This file contains the entire list of settings
+#  that were stored in one instance of the Settings
+#  class.
+# The settings given here have not necessarily been
+#  used, e.g. a functional might not have been needed.
+#  in a HF calculations.
+#=======================================================
++system
+NAME h2o
+IDENTIFIER 1761076383904056638
+PATH ./h2o/
+CHARGE 0
+IGNORECHARGE false
+SPIN 0
+GEOMETRY h2o.xyz
+SCFMODE RESTRICTED
+METHOD HF
++dft
+FUNCTIONAL BP86
+DISPERSION NONE
+-dft
++scf
+INITIALGUESS ATOMSCF
+MAXCYCLES 100
+WRITERESTART 5
+ENERGYTHRESHOLD 5e-08
+RMSDTHRESHOLD 1e-08
+DAMPING SERIES
+SERIESDAMPINGSTART 0.7
+SERIESDAMPINGEND 0.2
+SERIESDAMPINGSTEP 0.05
+SERIESDAMPINGINITIALSTEPS 2
+STATICDAMPINGFACTOR 0.7
+ENDDAMPERR 0.05
+USELEVELSHIFT true
+USEOFFDIAGLEVELSHIFT false
+MINIMUMLEVELSHIFT 0
+DIISFLUSH 1000
+DIISSTARTERROR 0.05
+DIISMAXSTORE 10
+DIISTHRESHOLD 5e-07
+CANORTHTHRESHOLD 1e-07
+USEADIIS false
+ALLOWNOTCONVERGED false
+ROHF NONE
+SUHFLAMBDA 0.01
+DEGENERACYTHRESHOLD 0
+-scf
++basis
+LABEL 3-21G
+AUXJLABEL RI_J_WEIGEND
+MAKESPHERICALBASIS true
+INTEGRALTHRESHOLD 0
+INTEGRALINCREMENTTHRESHOLDSTART 1e-08
+INTEGRALINCREMENTTHRESHOLDEND 0
+INCREMENTALSTEPS 5
+BASISLIBPATH /home/lukas/serenity/data/basis/
+FIRSTECP 37
+DENSFITJ RI
+DENSFITK NONE
+DENSFITLRK NONE
+DENSFITCORR RI
+CDTHRESHOLD 1e-06
+EXTENDSPHERICALACDSHELLS SIMPLE
+INTCONDITION -1
+SECONDCD 1e-08
+CDOFFSET 0.01
+-basis
++grid
+GRIDTYPE SSF
+RADIALGRIDTYPE AHLRICHS
+SPHERICALGRIDTYPE LEBEDEV
+BLOCKSIZE 128
+ACCURACY 4
+SMALLGRIDACCURACY 2
+BLOCKAVETHRESHOLD 1e-11
+BASFUNCRADIALTHRESHOLD 1e-09
+WEIGHTTHRESHOLD 1e-14
+SMOOTHING 3
+GRIDPOINTSORTING true
+IMPORTGRID none
+-grid
++efield
+USE false
+ANALYTICAL false
+POS1 { 0 0 0 }
+POS2 { 0 0 1 }
+DISTANCE 50
+NRINGS 50
+RADIUS 1
+FIELDSTRENGTH 0.001
+-efield
++pcm
+USE false
+CAVITY DELLEY
+SCALING true
+RADIITYPE BONDI
+MINRADIUS 0.377
+SOLVERTYPE CPCM
+SOLVENT H2O
+CORRECTION 0
+PROBERADIUS 1
+EPS 1
+PATCHLEVEL 0
+MINDISTANCE 0.2
+OVERLAPFACTOR 0.7
+CACHESIZE 128
+LLARGE 7
+LSMALL 4
+ALPHA 50
+PROJECTIONCUTOFF 5
+ONECAVITY false
+CONNECTIVITYFACTOR 2
+NUMBERDENSITY 1
+TEMPERATURE 298.15
+CAVITYFORMATION false
+CAVITYPROBERADIUS 5
+-pcm
++extcharges
+-extcharges
+-system
diff --git a/data/Serenity/serenity1.6.1/water_mp2/h2o/h2o.xyz b/data/Serenity/serenity1.6.1/water_mp2/h2o/h2o.xyz
@@ -0,0 +1,5 @@
+3
+ID: 1761076383904056638
+O  1.784914000000  1.262422000000  0.511985000000
+H  2.648237000000  1.072929000000  0.131631000000
+H  1.183168000000  1.256816000000  -0.238835000000
diff --git a/data/Serenity/serenity1.6.1/water_mp2/water_mp2.in b/data/Serenity/serenity1.6.1/water_mp2/water_mp2.in
@@ -0,0 +1,18 @@
++system 
+ name h2o
+ geometry h2o.xyz
+ scfmode restricted
+ method hf
+ +basis
+  label 3-21g
+ -basis
+-system
+
++task scf
+ act h2o
+-task
+
++task mp2
+ act h2o
+ mp2type ao
+-task