| 10:51:14 AM PDT - Fri, Mar 15th 2013 |
|
The driver input block is for geometry optimization only. I.e., increasing the number of iterations there tells the code to run more geometry optimization steps. You're not doing a geometry optimization so this won't do you any good.
By default the scf energy calculation has a maximum of 20 (See: http://nwchemgit.github.io/index.php/Release61:Hartree-Fock_Theory_for_Molecules#MAXITER_--_... ). It sounds like the SCF energy calculation for each numerical hessian step is not converging.
Your input decks do not have a geometry so I cannot try to run your cases to check.
Bert
|
|
|