[molpro-user] threshhold for MULTI

lydia theochemly at gmail.com
Tue Nov 16 21:31:07 GMT 2010

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.


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