Vyacheslav
kreme_vg@chemy.kolasc.net.ru
>My input file is something like:
>
>
> $contrl .... ecp=read $end
> $scf .... $end
> $system ... $
> $basis extfil=.t. gbasis=P450 $end
> $ecp
>IRON SBKJC
>OXYGEN NONE
>....
>....
>...
>...
> $end
> $data
>C1
>Fe 26.0 0.0 0.0 0.0
>O 6.0 1.3 0.0 0.0
>...
> $end
>and my BASIS.LIB is something like:
>
>
>_____________________________________________________
>Fe P450
>SBKJC
>C P450
> N31 6
> D 1
> 1 0.8000000000 1.00000000
>N P450
> N31 6
> D 1
> 1 0.8000000000 1.00000000
>O P450
> N31 6
> D 1
> 1 0.8000000000 1.00000000
>etc.
>_________________________________________
>ecp=read in the $contrl group directs FF to read the $ECP group for the core electrons requested (in my case, only those on Fe), extfil=.t. directs FF to read the BASIS.LIB file for the basis sets of all other electrons.
>I hope things are clearer now
>Pedro S.