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

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For ()
  Energy (hartrees)
frozen core -15.4169522
correlated core -15.4314041
difference -0.0144519
  Energy (hartrees)
frozen core -15.4140612
correlated core -15.4280664
difference -0.0140052
  Energy (hartrees)
frozen core -15.4206413
correlated core -15.4360305
difference -0.0153893