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Re^6: linear dependence and gradient out of range errors

David G.
david.grifith@gmail.com


Dear Sanya

Thanks for your attention,

1. ~ 10 atoms :

this error

"OPTIMIZATION ABORTED.
  -- GRADIENT OUT OF RANGE
  -- MAXIMUM ALLOWED FORCE (FMAXT) =   10.000"  as I discussed before has remained yet.

Attached please find the 1.inp file.

2. ~ 200 atoms :

the linear dependence error has remained yet.
there are many papers that they have used these basis sets for carbon and hydrogen using Gaussian.

Attached please find the 2.inp file.

I appreciate your help in advance.


--
Sincerely Yours
David G.
JCU  



On Wed Jan 12 '11 3:30pm, sanya wrote
-------------------------------------
>Dear David,

>Just remove diffuse functions on inner atoms and leave them only on peripheral atoms. You'll have something like 6-31+G* on peripheral hydrogens (* in case of hydrogens means polarization p functions) and 6-31G* on carbons (here, * means polarization d functions). Diffuse functions on inner atoms cause linear dependence. Can I look at your molecule (*.inp or *.xyz file) to tell you more definitely which atoms should have diffuse functions?

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