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 cation)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVDZ |
cc-pVTZ |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
aug-cc-pVQZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0070 |
-0.0035 |
-0.0357 |
-0.0440 |
-0.0384 |
-0.0739 |
-0.0627 |
