III.G.10.a. |
Energy differences between frozen core and full core for CCSD(T)/6-31G*
For ()Energy (hartrees) | |
---|---|
frozen core | -138.7025686 |
correlated core | -136.6167184 |
difference | 2.0858502 |
Energy (hartrees) | |
---|---|
frozen core | -138.7025686 |
correlated core | -136.6167184 |
difference | 2.0858502 |
Energy (hartrees) | |
---|---|
frozen core | -138.7025686 |
correlated core | -138.7090249 |
difference | -0.0064564 |
Energy (hartrees) | |
---|---|
frozen core | -138.7025686 |
correlated core | -138.7090249 |
difference | -0.0064563 |