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

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  Energy (hartrees)
frozen core -1590.6445248
correlated core -1590.6689662
difference -0.0244414
  Energy (hartrees)
frozen core -1590.7003901
correlated core -1590.7251214
difference -0.0247313
  Energy (hartrees)
frozen core -1590.7003901
correlated core -1590.7251214
difference -0.0247313