Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For SO atoms 1 and 2
For SO (Sulfur monoxide)
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(T+d)Z |
aug-cc-pV(T+d)Z |
cc-pCVDZ |
cc-pCVTZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0014 |
-0.0012 |
-0.0031 |
-0.0021 |
-0.0047 |
-0.0034 |
-0.0050 |
-0.0009 |
-0.0021 |
