III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/6-31G*
For ()Energy (hartrees) | |
---|---|
frozen core | -243.6769311 |
correlated core | -243.6853960 |
difference | -0.0084648 |
Energy (hartrees) | |
---|---|
frozen core | -243.6769311 |
correlated core | -243.6853960 |
difference | -0.0084648 |
Energy (hartrees) | |
---|---|
frozen core | -243.6841326 |
correlated core | -243.6925908 |
difference | -0.0084582 |