Hello, all:

I just got a reply from one of the ADF users about my problem.
My format was wrong !

Instead of typing "B 33//33 1//0 1//1 1//0", I should have typed
"B 33 1 1 1/33 0 1 0"

Regards,
Irina

On Mon, 5 Jan 2004, Irina Novozhilova wrote:

> Dear all:
>
> I'm trying to specify triplet ocuupation numbers in ADF, but it always
> gives me an error that the specified charge does not match the
> occupations. I checked the occupations several times and can not see the
> problem. Am I typing it wrong ? Thank you.
>
> charge +1 2
> unrestricted
> ! total number of valence electrons 146
> symmetry C(2)
> occupations &
> A 38//38
> B 33//33 1//0 1//1 1//0
> end
>
>
> Irina Novozhilova
>
>
>
Received on 2004-01-05 20:16:03