Energy differences between frozen core and full core for MP2/aug-cc-pVDZ
For C
6H
8 (Bicyclo[2.1.1]hex-2-ene)
|
Energy (hartrees) |
frozen core |
-139.4171844 |
correlated core |
-139.4226531 |
difference |
-0.0054687 |
|
Energy (hartrees) |
frozen core |
-139.4171848 |
correlated core |
-139.4226531 |
difference |
-0.0054684 |
|
Energy (hartrees) |
frozen core |
-139.4171848 |
correlated core |
-139.4226531 |
difference |
-0.0054684 |
|
Energy (hartrees) |
frozen core |
-139.4171844 |
correlated core |
-139.4226531 |
difference |
-0.0054687 |
|
Energy (hartrees) |
frozen core |
-139.4171848 |
correlated core |
-139.4226531 |
difference |
-0.0054684 |
|
Energy (hartrees) |
frozen core |
-139.4171848 |
correlated core |
-139.4226531 |
difference |
-0.0054684 |