Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For Cl2 atoms 1 and 2
For Cl2 (Chlorine 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-pV(D+d)Z |
cc-pV(T+d)Z |
cc-pCVDZ |
cc-pCVTZ |
| Coupled Cluster |
CCSD(T)=FULL |
0.0003 |
-0.0004 |
-0.0047 |
0.0001 |
-0.0074 |
-0.0013 |
-0.0061 |
-0.0017 |
-0.0033 |
