| 3:44:34 PM PDT - Thu, Jun 11th 2015 |
|
I would suggest 3 things:
1) Do a preliminary geometry optimization with a smaller basis set, unless you have already tried that and it finds the wrong local minimum
2) Use spherical functions with "basis spherical"
3) Increase the maxiter for scf solution, e.g.
scf
maxiter 999
end
Before any "task scf".
EDIT: and you may need more geometry steps too, e.g.
driver
maxiter 999
end
before your optimization task(s).
|
|
|