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

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For ()
  Energy (hartrees)
frozen core -15.4149379
correlated core -15.4224155
difference -0.0074776
  Energy (hartrees)
frozen core -15.4085474
correlated core -15.4159352
difference -0.0073878
  Energy (hartrees)
frozen core -15.4182747
correlated core -15.4264956
difference -0.0082209