[molpro-user] (no subject)

lpviegas at ci.uc.pt lpviegas at ci.uc.pt
Wed Oct 29 00:27:06 GMT 2008

Dear Molpro users:

I would like to know if it is possible to change the convergence thresholds when
one does geometry optimization. I noticed that the convergence thresholds for
CASSCF, for example are:

Convergence thresholds  0.10E-01 (gradient)  0.10E-05 (energy)  0.10E-02 (step

As you know, they are easily changed for example with the GTHRESH command.

If I use the exact same input but introduce the OPTG command, I get the
following convergence thresholds for CASSCF, without being able to change them
(even with with GTHRESH):

Convergence thresholds  0.10E-04 (gradient)  0.10E-04 (energy)  0.10E-02 (step

Is it possible to change this ?

Best regards,

Luís Pedro Viegas

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