III.G.10.a. |
Energy differences between frozen core and full core for QCISD(TQ)/aug-cc-pVDZ
For ()Energy (hartrees) | |
---|---|
frozen core | -100.1066139 |
correlated core | -100.1169634 |
difference | -0.0103496 |
Energy (hartrees) | |
---|---|
frozen core | -100.1095125 |
correlated core | -100.1192542 |
difference | -0.0097417 |
Energy (hartrees) | |
---|---|
frozen core | -100.1099521 |
correlated core | -100.1212272 |
difference | -0.0112751 |