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

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For ()
  Energy (hartrees)
frozen core -1590.6745424
correlated core -1590.7043401
difference -0.0297977
  Energy (hartrees)
frozen core -1590.6897609
correlated core -1590.7189043
difference -0.0291434
  Energy (hartrees)
frozen core -1590.6824288
correlated core -1590.7117663
difference -0.0293375