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Re: What FF knows about h-shell of AOs?

Alex Granovsky
gran@classic.chem.msu.su


Hi Vyacheslav,

at present, Firefly does not know anything on H and higher harmonics.
Perhaps it will be in the future. Yes, the only thing you can do is
to remove H shell...

Regards,
Alex


On Fri May 21 '10 1:55pm, Vyacheslav wrote
------------------------------------------
>Hi,
>I tried to run the test calculation with ANO-RCC basis set, which contains for numbers of atoms (Nb, for example) exponents in a H-shell. However FF writes

>*** ERROR, ILLEGAL BASIS FUNCTION TYPE=H        IGAUSS=   2
>
>
>What do I should make - following Alexander the Great, to remove this part from the basis set :)?
>


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