Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For P2 atoms 1 and 2
For P2 (Phosphorus 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 |
-0.0020 |
-0.0020 |
-0.0039 |
-0.0020 |
-0.0072 |
-0.0018 |
-0.0038 |
-0.0019 |
-0.0044 |
