B. Koa
barfi.koa@gmail.com
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