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Energy differences between frozen core and full core for MP2/aug-cc-pVDZ

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For ()
  Energy (hartrees)
frozen core -580.3244829
correlated core -580.3411526
difference -0.0166697
  Energy (hartrees)
frozen core -580.3249950
correlated core -580.3416480
difference -0.0166530
  Energy (hartrees)
frozen core -580.2885678
correlated core -580.3058214
difference -0.0172535