Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)
For Na2- atoms 1 and 2
For Na
2
-
(sodium dimer anion)
Bond length differences (full - frozen) in Å
Methods
with standard
basis sets
cc-pVQZ
Coupled Cluster
CCSD(T)=FULL
-0.5332