[molpro-user] threshhold for MULTI

Andy May MayAJ1 at cardiff.ac.uk
Wed Nov 17 13:27:02 GMT 2010


Running with the following trivial input:



generates the following output:

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

which corresponds to what is written in the manual.

If this is not what you see, please can you send the output file and
I'll take a look.

Best wishes,


On 16/11/10 21:31, lydia wrote:
> Hi everyone,
> I just found a problem about the accuracy  in the MULTI  convergency.
> The default threshhold for orbital gradient, change of total energy,
> size of step is 1.d-2, 1.d-6, 1.d-3, respectively, as shown in p144 of
> 2010 version manule.
> In my casscf optimzation calculation, I did not give any keyword to
> set the accuracy. But the output file show different ones for the
> first iteration of MULTI calculation as follows:
>  Convergence thresholds  0.10E-01 (gradient)  0.23E-05 (energy)
> 0.10E-02 (step length)
> and the log file give another different accuracy as follows:
> Convergence thresholds  0.10E-05 (gradient)  0.10E-07 (energy)
> 0.10E-02 (step length)
> Does anyone have similar problem? Any suggestions are welcome.
> Thanks,
> lydia
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