Index: src/Fragmentation/Automation/FragmentationChargeDensity.cpp
===================================================================
--- src/Fragmentation/Automation/FragmentationChargeDensity.cpp	(revision cd2591cc2d151041e4a7f97421983ac4ccad8db0)
+++ src/Fragmentation/Automation/FragmentationChargeDensity.cpp	(revision b8f0b250c2143e3d8e7c3b8ef67750ab6eccc8b1)
@@ -93,10 +93,10 @@
 
   /// convert all MPQCData to MPQCDataMap_t
-  Result_Grid_fused =
-    OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCData, MPQCDataGridVector_t>(
-        fragmentData, MatrixNrLookup, container, subsetmap);
-  Result_Fragment_fused =
-    OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t>(
-        fragmentData, MatrixNrLookup, container, subsetmap);
+  OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCData, MPQCDataGridVector_t>(
+      fragmentData, MatrixNrLookup, container, subsetmap,
+      Result_Grid_fused, Result_perIndexSet_Grid);
+  OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t>(
+      fragmentData, MatrixNrLookup, container, subsetmap,
+      Result_Fragment_fused, Result_perIndexSet_Fragment);
 }
 
Index: src/Fragmentation/Automation/FragmentationChargeDensity.hpp
===================================================================
--- src/Fragmentation/Automation/FragmentationChargeDensity.hpp	(revision cd2591cc2d151041e4a7f97421983ac4ccad8db0)
+++ src/Fragmentation/Automation/FragmentationChargeDensity.hpp	(revision b8f0b250c2143e3d8e7c3b8ef67750ab6eccc8b1)
@@ -22,4 +22,5 @@
 
 #include "Fragmentation/SetValues/Fragment.hpp"
+#include "Fragmentation/Summation/IndexSet.hpp"
 #include "Jobs/MPQCData.hpp"
 #include "Jobs/MPQCDataMap.hpp"
@@ -44,7 +45,13 @@
   const Fragment &getFragment();
 
+  //!> results per level of summed up sampled grid charge
   std::vector<MPQCDataGridMap_t> Result_Grid_fused;
+  //!> results per level of summed up fragment positions and charges
+  std::vector<MPQCDataFragmentMap_t> Result_Fragment_fused;
 
-  std::vector<MPQCDataFragmentMap_t> Result_Fragment_fused;
+  //!> results per IndexSet of summed up sampled grid charge
+  std::map<IndexSet::ptr, MPQCDataGridMap_t> Result_perIndexSet_Grid;
+  //!> results per IndexSet of summed up fragment positions and charges
+  std::map<IndexSet::ptr, MPQCDataFragmentMap_t> Result_perIndexSet_Fragment;
 };
 
Index: src/Fragmentation/Automation/FragmentationResults.cpp
===================================================================
--- src/Fragmentation/Automation/FragmentationResults.cpp	(revision cd2591cc2d151041e4a7f97421983ac4ccad8db0)
+++ src/Fragmentation/Automation/FragmentationResults.cpp	(revision b8f0b250c2143e3d8e7c3b8ef67750ab6eccc8b1)
@@ -121,16 +121,16 @@
 
     typedef boost::mpl::remove<MPQCDataEnergyVector_t, MPQCDataFused::energy_eigenvalues>::type MPQCDataEnergyVector_noeigenvalues_t;
-    Result_Energy_fused =
-        OrthogonalSumUpPerLevel<MPQCDataEnergyMap_t, MPQCData, MPQCDataEnergyVector_t>(
-            fragmentData, MPQCMatrixNrLookup, container, subsetmap);
-    Result_Grid_fused =
-      OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCData, MPQCDataGridVector_t>(
-          fragmentData, MPQCMatrixNrLookup, container, subsetmap);
-    Result_Time_fused =
-      SumUpPerLevel<MPQCDataTimeMap_t, MPQCData, MPQCDataTimeVector_t>(
-          fragmentData, MPQCMatrixNrLookup, container, subsetmap);
-    Result_Fragment_fused =
-      OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t>(
-          fragmentData, MPQCMatrixNrLookup, container, subsetmap);
+    OrthogonalSumUpPerLevel<MPQCDataEnergyMap_t, MPQCData, MPQCDataEnergyVector_t>(
+        fragmentData, MPQCMatrixNrLookup, container, subsetmap,
+        Result_Energy_fused, Result_perIndexSet_Energy);
+    OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCData, MPQCDataGridVector_t>(
+        fragmentData, MPQCMatrixNrLookup, container, subsetmap,
+        Result_Grid_fused, Result_perIndexSet_Grid);
+    SumUpPerLevel<MPQCDataTimeMap_t, MPQCData, MPQCDataTimeVector_t>(
+        fragmentData, MPQCMatrixNrLookup, container, subsetmap,
+        Result_Time_fused, Result_perIndexSet_Time);
+    OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t>(
+        fragmentData, MPQCMatrixNrLookup, container, subsetmap,
+        Result_Fragment_fused, Result_perIndexSet_Fragment);
 
     // multiply each short-range potential with the respective charge
@@ -141,7 +141,7 @@
     }
     // then sum up
-    Result_LongRange_fused =
-      OrthogonalSumUpPerLevel<VMGDataMap_t, VMGData, VMGDataVector_t>(
-          longrangeData, VMGMatrixNrLookup, container, subsetmap);
+    OrthogonalSumUpPerLevel<VMGDataMap_t, VMGData, VMGDataVector_t>(
+        longrangeData, VMGMatrixNrLookup, container, subsetmap,
+        Result_LongRange_fused, Result_perIndexSet_LongRange);
 
     // force has extra data converter
@@ -154,5 +154,6 @@
                 container->getContainer(),
                 MPQCMatrixNrLookup,
-                Result_Force_fused);
+                Result_Force_fused,
+                Result_perIndexSet_Force);
     boost::mpl::for_each<MPQCDataForceVector_t>(boost::ref(forceSummer));
 
Index: src/Fragmentation/Automation/FragmentationResults.hpp
===================================================================
--- src/Fragmentation/Automation/FragmentationResults.hpp	(revision cd2591cc2d151041e4a7f97421983ac4ccad8db0)
+++ src/Fragmentation/Automation/FragmentationResults.hpp	(revision b8f0b250c2143e3d8e7c3b8ef67750ab6eccc8b1)
@@ -20,4 +20,6 @@
 
 #include "JobMarket/types.hpp"
+
+#include "Fragmentation/Summation/IndexSet.hpp"
 
 #include "Jobs/MPQCData.hpp"
@@ -75,4 +77,19 @@
   std::vector<VMGDataLongRangeMap_t> Result_LongRangeIntegrated_fused;
 
+  //!> results per IndexSet of summed up energy
+  std::map<IndexSet::ptr, MPQCDataEnergyMap_t> Result_perIndexSet_Energy;
+  //!> results per IndexSet of summed up sampled grid charge
+  std::map<IndexSet::ptr, MPQCDataGridMap_t> Result_perIndexSet_Grid;
+  //!> results per IndexSet of summed up times
+  std::map<IndexSet::ptr, MPQCDataTimeMap_t> Result_perIndexSet_Time;
+  //!> results per IndexSet of summed up fragment positions and charges
+  std::map<IndexSet::ptr, MPQCDataFragmentMap_t> Result_perIndexSet_Fragment;
+  //!> results per IndexSet of summed up forces
+  std::map<IndexSet::ptr, MPQCDataForceMap_t> Result_perIndexSet_Force;
+  //!> results per IndexSet of summed up long range potential grids and energy
+  std::map<IndexSet::ptr, VMGDataMap_t> Result_perIndexSet_LongRange;
+  // we don't need the map pendant for Result_LongRangeIntegrated_fused, as this
+  // quantity makes sense only level-wise
+
 private:
   //!> maximum level of summation
