Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For LiH- atoms 1 and 2
For LiH- (lithium hydride anion)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVQZ |
cc-pCVDZ |
cc-pCVTZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0006 |
-0.0024 |
-0.0157 |
-0.0238 |
-0.0428 |
-0.0037 |
-0.0089 |
