Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For AlCl atoms 1 and 2
For AlCl (Aluminum monochloride)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0023 |
-0.0023 |
-0.0060 |
-0.0036 |
-0.0112 |
