[molpro-user] Spin symmetry not possible part 2

[Kirk Peterson]

Hi,

what's the purpose of your very odd restrict card?  If you're not
allowing any electrons in these orbitals why include them in
the occ list?  Seems like you have an extra comma there anyway, i.e.,
after the 0,0.

Also the syntax within the iterations command should be like   
do,newton,2,to,12; and
not do,newton,2-12.

-Kirk

On Jan 15, 2006, at 11:55 PM, M Addicoat wrote:

> Hi all,
>
> oops, forgot to include input!
> A calculation without C1 and C2 works. Is it my zmt that is the  
> problem?
>
>
> geometry
> ang
> M
> M2 , M , a
> M3 , M , a , M2 , theta
> C1 , M , b , M2 , theta2 ,M3, dih
> C2 , M , b , M2 , theta2 ,M3,-dih
> end
>
> {definitions; a= , b= etc}
>
> {basis}
>
> hf
> casscf
> closed,7,2,4,1
> config,det
> maxiters,12
> iterations;
> do,diagci,1
> do,newton,2-12
> end;
> wf,charge=0,symmetry=1,spin=1
> !state,3
> restrict,0,0, ,15.1,16.1,9.2,10.2,8.3,9.3,5.4;
> optg
>
>
> Regards,
> M Addicoat
>