Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For ClO atoms 1 and 2
For ClO (Monochlorine monoxide)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVDZ |
cc-pVTZ |
cc-pV(T+d)Z |
cc-pCVDZ |
cc-pCVTZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0026 |
-0.0009 |
-0.0037 |
-0.0041 |
-0.0017 |
-0.0030 |
