In the .pl program, we use "MaximumSCFCycles" to set the SCF iterations, but the value of this parameter cannot be negative.

When we use .input file, "SCF_Iterations" is used to control SCF  convergence. The value can be negative so the calculations will continue  in case of convergence failure.

This is puzzling, since if we set “MaximumSCFCycles” in .pl file like this:

MaximumSCFCycles => "125"

The .pl program will generate an .input which include such setting:

Scf_iterations                125

It will make more sense if "MaximumSCFCycles" can be negative value, and this is very useful for our program.

Thank you.