III.G.10.a. |
Energy differences between frozen core and full core for MP2/6-31G(2df,p)
For ()Energy (hartrees) | |
---|---|
frozen core | -579.0569440 |
correlated core | -579.0990682 |
difference | -0.0421242 |
Energy (hartrees) | |
---|---|
frozen core | -579.0864356 |
correlated core | -579.1277031 |
difference | -0.0412675 |
Energy (hartrees) | |
---|---|
frozen core | -579.1156343 |
correlated core | -579.1573206 |
difference | -0.0416862 |
Energy (hartrees) | |
---|---|
frozen core | -579.1001948 |
correlated core | -579.1419818 |
difference | -0.0417870 |