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Re^4: How to run FF using external basis.lib with ECP basis?

Vyacheslav
kreme_vg@chemy.kolasc.net.ru

Dear Alex,
I love your program and I use it with pleasure. As to "glory" there was a joke certainly.
I have reminded of some small problems only that you have not overlooked about them in the future. However, you know better, how to you will distribute time between tasks in their importance. Do not worry, we shall wait.

As to "ill-defined" basis sets: I need rather large all-electron basis set for using with Aimall. Probably ANO-RCC basis set is not very good. However I have no another for such metals as Nb, Ta, Zr, Hf... What could you advise?

Thank you for response!
     Vyacheslav
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On Sun Oct 31 '10 2:54pm, Alex Granovsky wrote
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>Vyacheslav,

>>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
>

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