return to home page

Bond Length differences between CCSD(T)=FULL (all electrons correlated) and CCSD(T) (frozen core)

For Na2+ atoms 1 and 2

For Na2+ (sodium dimer cation)
Bond length differences (full - frozen) in Å
Methods with standard basis sets
cc-pVQZ
Coupled Cluster CCSD(T)=FULL -0.5325