III.G.10.a. |
Energy differences between frozen core and full core for CCSD/6-31G(2df,p)
For ()Energy (hartrees) | |
---|---|
frozen core | -579.0853319 |
correlated core | -579.1255706 |
difference | -0.0402388 |
Energy (hartrees) | |
---|---|
frozen core | -579.1177760 |
correlated core | -579.1563564 |
difference | -0.0385804 |
Energy (hartrees) | |
---|---|
frozen core | -579.1495305 |
correlated core | -579.1887580 |
difference | -0.0392275 |
Energy (hartrees) | |
---|---|
frozen core | -579.1313049 |
correlated core | -579.1707946 |
difference | -0.0394897 |