Re: [Avogadro-Discuss] Avogadro

[Gary K. <gke...@gm...>]

The PNNL Gaussian basis set order form has several ECPs available.


On Sat, Feb 4, 2012 at 11:24 AM, Geoff Hutchison
<ge...@ge...>wrote:

> It's best if you reply to the mailing lists, not to me personally, since I
> don't always have time to respond. What you're asking is for a custom ECP
> -- this is the purpose of leaving the actual text field at the bottom of
> the GAMESS input generator. You can enter any options manually. There is no
> graphical interface for general ECP, since we can't possibly cover every
> possibility users might want. We prefer the GUI handle the 20% of options
> that cover 80% or more of use.
>
> Hope that helps,
> -Geoff
>
> On Jan 30, 2012, at 2:16 AM, Nagat Mohammed wrote:
>
> Hi Geoff.
>
> Thanks for fast reply. I tried your suggestion but only ECP can be added
> to CONTRL group in the shape ECP=none,read, SBKGC,or Hay-wadt.But I need
> ECP as a menu like $basis or $data to get such that
>
> $ECP
>
> H-ECP    GEN    0
> 1
>
> 3
> p
>
>
> 1.00000000       1       4.47692410
>
>
> 4.47692410       3
>  2.97636451
>
>
> -4.32112340       2       3.01841596
>
> 1                      5
>
>              0                           2
> Many Thanks
>
> Bests
> Naget
>
>
>
>
>
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