III.G.10.a. |
Energy differences between frozen core and full core for MP2/STO-3G
For ()Energy (hartrees) | |
---|---|
frozen core | -91.3799381 |
correlated core | -91.3849129 |
difference | -0.0049748 |
Energy (hartrees) | |
---|---|
frozen core | -91.4040058 |
correlated core | -91.3849129 |
difference | 0.0190928 |
Energy (hartrees) | |
---|---|
frozen core | -91.3799381 |
correlated core | -91.4045240 |
difference | -0.0245859 |
Energy (hartrees) | |
---|---|
frozen core | -91.4040058 |
correlated core | -91.4045240 |
difference | -0.0005183 |