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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 -412.7382822
correlated core -412.8084741
difference -0.0701918
  Energy (hartrees)
frozen core -412.7384327
correlated core -412.8084760
difference -0.0700434