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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 -130.9036062
correlated core -130.9315557
difference -0.0279495
  Energy (hartrees)
frozen core -130.9033559
correlated core -130.9315563
difference -0.0282004