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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 -192.7699354
correlated core -192.8435595
difference -0.0736241
  Energy (hartrees)
frozen core -192.7699554
correlated core -192.8435819
difference -0.0736265