III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/aug-cc-pVTZ
For ()Energy (hartrees) | |
---|---|
frozen core | -112.9662426 |
correlated core | -113.0012280 |
difference | -0.0349854 |
Energy (hartrees) | |
---|---|
frozen core | -112.9662590 |
correlated core | -113.0012280 |
difference | -0.0349689 |
Energy (hartrees) | |
---|---|
frozen core | -112.9663332 |
correlated core | -113.0015946 |
difference | -0.0352614 |