CCSD iterations does not converge


Click here for full thread
Forum Vet
CCSD convergence level
So, your correlation energy is converged to at least 7 digits. I don't think you need that many for CBS fitting. Just as a reference, convergence to 0.0001 Hartree is less than 0.1 kcal/mol. Your convergence gives you a convergence error of at most 0.0001 kcal/mol. Hence, don't think you need that high a level of convergence.

Bert