III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/6-31G*
For ()Energy (hartrees) | |
---|---|
frozen core | -40.3559190 |
correlated core | -40.3603866 |
difference | -0.0044675 |
Energy (hartrees) | |
---|---|
frozen core | -40.3559190 |
correlated core | -39.8068966 |
difference | 0.5490224 |
Energy (hartrees) | |
---|---|
frozen core | -40.3559190 |
correlated core | -40.3603866 |
difference | -0.0044675 |
Energy (hartrees) | |
---|---|
frozen core | -40.3559190 |
correlated core | -39.8068966 |
difference | 0.5490224 |