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 cation)
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 |
cc-pCVDZ |
cc-pCVTZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0038 |
-0.0030 |
-0.0221 |
-0.0513 |
-0.0133 |
-0.0551 |
-0.0817 |
-0.0064 |
-0.0183 |
