[molpro-user] bsse Mg2

[Ioannis Kerkines]

Dear Kamel,

1) You have an obvious syntax error "geomety{" instead of "geometry={" 
("r" letter and equal sign missing)

2) Your input will still not run because Molpro assumes D2h point group 
(since you didn't explicitly specify any point group), but now since you 
have turned one Mg atom into a dummy one, symmetry is reduced, and now 
you've got a C2v molecule. Therefore, you need to explicitly define C2v, 
so try the following:

basis= vdz
geometry={
x,y;
Mg1
Mg2, Mg1, 3.0 }

dummy,Mg2

hf;

Kind regards,
Ioannis


On 24/1/2013 8:34 πμ, kamel alioua wrote:
> hi
> i intend to run Mg2 bsse with this script unfortunately it doesnt run.
>
> basis= avqz
> geomety{
> Mg1
> Mg2, Mg1, 3.0 }
>
> dummy,Mg2
>
> hf;
>
> and so on ....
>
> anyone help me?
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