III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/aug-cc-pVQZ
For ()Energy (hartrees) | |
---|---|
frozen core | -579.1817932 |
correlated core | -579.2797959 |
difference | -0.0980026 |
Energy (hartrees) | |
---|---|
frozen core | -579.2144872 |
correlated core | -579.3092994 |
difference | -0.0948123 |
Energy (hartrees) | |
---|---|
frozen core | -579.2430036 |
correlated core | -579.3382252 |
difference | -0.0952216 |
Energy (hartrees) | |
---|---|
frozen core | -579.2268509 |
correlated core | -579.3225519 |
difference | -0.0957010 |