Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For Al2 atoms 1 and 2
For Al2 (Aluminum diatomic)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
cc-pCVDZ |
cc-pCVTZ |
| Coupled Cluster |
CCSD(T)=FULL |
0.2067 |
-0.0089 |
-0.0207 |
-0.0095 |
-0.0350 |
-0.0063 |
-0.0074 |
