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Energy differences between frozen core and full core for MP4/aug-cc-pVTZ

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For ()
  Energy (hartrees)
frozen core -15.4156290
correlated core -15.4302222
difference -0.0145931
  Energy (hartrees)
frozen core -15.4092925
correlated core -15.4235806
difference -0.0142881
  Energy (hartrees)
frozen core -15.4191907
correlated core -15.4348807
difference -0.0156900