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Energy differences between frozen core and full core for MP3/cc-pVDZ

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For ()
  Energy (hartrees)
frozen core -254.4655337
correlated core -254.4709049
difference -0.0053713
  Energy (hartrees)
frozen core -254.4729946
correlated core -254.4781597
difference -0.0051650
  Energy (hartrees)
frozen core -254.4682173
correlated core -254.4734722
difference -0.0052549