Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For O2- atoms 1 and 2
For O2- (oxygen diatomic anion)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0008 |
-0.0043 |
-0.0005 |
-0.0066 |
