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

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  Energy (hartrees)
frozen core -15.4066632
correlated core -15.4074350
difference -0.0007718
  Energy (hartrees)
frozen core -15.4016981
correlated core -15.4025972
difference -0.0008991
  Energy (hartrees)
frozen core -15.4082812
correlated core -15.4091690
difference -0.0008878