Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For As2 atoms 1 and 2
For As2 (Arsenic diatomic)
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 |
-0.0074 |
-0.0024 |
-0.0056 |
-0.0021 |
-0.0108 |
