III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/daug-cc-pVTZ
For (Aluminum trifluoride)Energy (hartrees) | |
---|---|
frozen core | -76.3358716 |
correlated core | -76.3513204 |
difference | -0.0154489 |
Energy (hartrees) | |
---|---|
frozen core | -76.3358715 |
correlated core | -76.3513204 |
difference | -0.0154489 |