Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For LiN atoms 1 and 2
For LiN (Lithium Nitride)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0017 |
-0.0148 |
-0.0485 |
-0.0264 |
