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

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For ()
  Energy (hartrees)
frozen core -254.5674169
correlated core -254.6148162
difference -0.0473993
  Energy (hartrees)
frozen core -254.5703970
correlated core -254.6155858
difference -0.0451887
  Energy (hartrees)
frozen core -254.5659760
correlated core -254.6133048
difference -0.0473287