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Energy differences between frozen core and full core for MP2/aug-cc-pVTZ

19 06 19 13 52
For ()
  Energy (hartrees)
frozen core -597.1630791
correlated core -597.2278488
difference -0.0647696
  Energy (hartrees)
frozen core -597.1911918
correlated core -597.2561233
difference -0.0649316