Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For S2+ atoms 1 and 2
For S2+ (sulfur dimer cation)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
cc-pV(D+d)Z |
cc-pV(T+d)Z |
| Coupled Cluster |
CCSD(T)=FULL |
0.0813 |
-0.0040 |
