III.G.10.a. |
Energy differences between frozen core and full core for MP2/aug-cc-pVQZ
For ()Energy (hartrees) | |
---|---|
frozen core | -579.1403162 |
correlated core | -579.2362790 |
difference | -0.0959629 |
Energy (hartrees) | |
---|---|
frozen core | -579.1696589 |
correlated core | -579.2631709 |
difference | -0.0935120 |
Energy (hartrees) | |
---|---|
frozen core | -579.2002933 |
correlated core | -579.2940888 |
difference | -0.0937955 |
Energy (hartrees) | |
---|---|
frozen core | -579.1845716 |
correlated core | -579.2786235 |
difference | -0.0940519 |