Avogadro

General Discussion
1

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

2

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

On Sat, Feb 4, 2012 at 11:24 AM, Geoff Hutchison
geoff.hutchison@gmail.comwrote:

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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