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

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -685.4806569
correlated core -685.5538410
difference -0.0731841
  Energy (hartrees)
frozen core -685.4808947
correlated core -685.5541127
difference -0.0732179