Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For Ne2 atoms 1 and 2
For Ne2 (Neon dimer)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0030 |
-0.0007 |
-0.0073 |
-0.0075 |
-0.0117 |
-0.0434 |
-0.0172 |
