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Alex Granovsky
gran@classic.chem.msu.su

>I understand, that development of the insignificant conveniences do not bring great glory to FF' developers, but I hope, that sometime they will make this boring job, for what I am thankful in advance to them :-).

This is not the question of glory etc.. it's rather just a question
of time and how to split it most efficiently between QC core
development and input/output file enhancements, delivering maximum benefits
to our users.

The necessity of changes in the input file format,
as well as some changes in outputs is evident; however,
this cannot be done momentarily. In addition, compatibility
with various pre- and post-processing tools like Facio,
ChemCraft etc... is important and should not be broken by
these changes.


>I also hope that during this light time they will not overlook to correct format of out files under output of the data with a big basis sets and as a result I can use programs for the visual analysis...

As I have already explained, this could break compatibility with
visualization software. Another point is that it is better to avoid
calculations with ill-defined basis sets resulting in large orbital
expansion coefficients.


Regards,
Alex

[ This message was edited on Sun Oct 31 '10 at 2:54pm by the author ]