Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For BeN atoms 1 and 2
For BeN (Beryllium mononitride)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
|
|
6-31G* |
cc-pVQZ |
aug-cc-pVDZ |
aug-cc-pVQZ |
| Coupled Cluster |
CCSD(T)=FULL |
-0.0975 |
-0.0094 |
-0.0088 |
-0.0102 |
