Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For SH atoms 1 and 2
For SH (Mercapto radical)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVDZ |
cc-pVTZ |
cc-pV(T+d)Z |
| Coupled Cluster |
CCSD(T)=FULL |
0.0001 |
-0.0013 |
-0.0036 |
-0.0032 |
