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Re^6: How to run FF using external basis.lib with ECP basis?

Vyacheslav
kreme_vg@chemy.kolasc.net.ru


Dear Pedro,
you have offered an interesting combination and I shall try it to use for my tasks.
Many thanks!
     Vyacheslav
------------------------------------------------



On Fri Oct 29 '10 2:11pm, Pedro Silva wrote
-------------------------------------------

>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.


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