Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For HF atoms 1 and 2
For HF (Hydrogen fluoride)
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 |
cc-pCVDZ |
cc-pCVTZ |
cc-pCVQZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0001 |
-0.0003 |
-0.0011 |
-0.0011 |
-0.0003 |
-0.0018 |
-0.0010 |
-0.0003 |
-0.0005 |
-0.0006 |
