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

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For ()
  Energy (hartrees)
frozen core -254.4885048
correlated core -254.4939433
difference -0.0054385
  Energy (hartrees)
frozen core -254.4961805
correlated core -254.5013954
difference -0.0052149
  Energy (hartrees)
frozen core -254.4907333
correlated core -254.4960372
difference -0.0053039