No convergence.

[Abdeljabbar Jaddi]

Hi all,

I am trying to run a molpro job and I got this error with this error:

? Error
 ? No convergence. This error exit can be avoided using the NOCHECK option
 ? The problem occurs in cipro
 Can anyone help me to resolve the issue?

Best regards,

[Alexander MITRUSHCHENKOV]

You should check if the calculation is reasonable, i.e. nearly converged.. Then you can either increase the max number of iterations, or use nocheck option as molpro suggests…

Best wishes,

Alexander

------------------------------------------------------------

Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Univ Gustave Eiffel
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov AT univ-eiffel.fr

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[Tatiana Korona]

Hi,

It is also good to check if some default thresholds are ok in your case (especially if you use diffuse functions in your basis). E.g. there is a keyword TWOINT, which tells which two-electron integrals are skipped. Additionally, if your problem occurs after the completed Hartree-Fock calculations, it may happen that the convergence thresholds for SCF should be tightened, i.e. one can play with

gthresh,twoint=xxx,energy=yyy

Best wishes,

Tatiana

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[Abdeljabbar Jaddi]

Hi!

Thank you so much for the nice explanation!

Best wishes,

Abdeljabbar