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

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -79.6659683
correlated core -79.7046920
difference -0.0387237
  Energy (hartrees)
frozen core -79.6615008
correlated core -79.7004587
difference -0.0389579