Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For NS atoms 1 and 2
For NS (Mononitrogen monosulfide)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVTZ |
cc-pV(T+d)Z |
| Coupled Cluster |
CCSD(T)=FULL |
0.0014 |
-0.0002 |
-0.0003 |
