III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/TZVP
For ()Energy (hartrees) | |
---|---|
frozen core | -579.1003801 |
correlated core | -579.1671908 |
difference | -0.0668107 |
Energy (hartrees) | |
---|---|
frozen core | -579.1368906 |
correlated core | -579.2038817 |
difference | -0.0669912 |
Energy (hartrees) | |
---|---|
frozen core | -579.1629270 |
correlated core | -579.2307453 |
difference | -0.0678183 |
Energy (hartrees) | |
---|---|
frozen core | -579.1468272 |
correlated core | -579.2143656 |
difference | -0.0675384 |