III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/aug-cc-pVQZ
For (Hydrocarboxyl radical)Energy (hartrees) | |
---|---|
frozen core | -1923.4657287 |
correlated core | -1923.5319512 |
difference | -0.0662225 |
Energy (hartrees) | |
---|---|
frozen core | -1923.4657287 |
correlated core | -1923.5319512 |
difference | -0.0662225 |
Energy (hartrees) | |
---|---|
frozen core | -1923.4657287 |
correlated core | -1923.5319511 |
difference | -0.0662224 |
Energy (hartrees) | |
---|---|
frozen core | -1923.4657287 |
correlated core | -1923.5319511 |
difference | -0.0662224 |