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Re^2: external basis sets and pseudo-potentials

B. Koa
barfi.koa@gmail.com


Dear Sanya

Many Thanks for your detailed explanations. It was too great help for me. As I understand the basis sets must be after the atoms but I do not understand that I must put them in a separate part in the $DATA group or inside the XYZ (Z-matrix) part.

For instance :
which is correct:
------
$DATA
Ge
basis set

Si
basis set

Si 0.0 0.0 0.0
Ge 0.0 0.0 1.4
-------
or
-------
$DATA  
Si 0.0 0.0 0.0
basis set

Ge 0.0 0.0 1.4
basis set
-------
Best Wishes
B. Koa


On Sun Sep 5 '10 6:38pm, sanya wrote
------------------------------------
>>Is it possible that we copy the both external basis sets and pseudo-potentials from the EMSL directly to the input file instead of making another files besides the input file?

>It's easy: add ECP=READ in $CONTRL group, put basis set after each atom in $DATA group (don't forget to add a blank line between the basis and the next atom), and add $ECP group with lines like

> $ECP
>EU-ECP GEN 53    4
> 1      ----- G POTENTIAL     -----
> 0.000000   2   1.000000
> 2      ----- S-G POTENTIAL   -----
> 172.797896 2   5.185200
> -10.092260 2   2.592600
> 2      ----- P-G POTENTIAL   -----
> 111.315027 2   4.358800
> -3.402558  2   2.179400
> 2      ----- D-G POTENTIAL   -----
> 41.867729  2   2.890200
> -1.287433  2   1.445100
> 1      ----- F-G POTENTIAL   -----
> -63.601050 2 5.398800

>without blank lines between atoms. Don't forget to add $END in the end of the group. If some atoms have no ECPs, the corresponding lines look like

>O NONE
>H NONE


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