From NWChem
You are viewing a single post from the thread title above
-
Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Forum Vet
Threads 4
Posts 597
|
|
| 8:08:36 AM PDT - Wed, Jul 10th 2013 |
|
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
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
