Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For SH- atoms 1 and 2
For SH- (mercapto anion)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
cc-pVQZ |
aug-cc-pVQZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0020 |
-0.0027 |
