Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For NaLi atoms 1 and 2
For NaLi (lithium sodium)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVDZ |
cc-pVTZ |
aug-cc-pVDZ |
aug-cc-pVTZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0085 |
-0.0133 |
-0.0550 |
-0.0272 |
-0.0732 |
