Good morning,

I am beginning to use ADF program and I have found myself in a problem which I cannot solve. In fact it is related to unrestricted fragments and occupations. I would like to analyse the energetics in a system which is built from a cobalt (I) cation and a neutral glycine molecule. From the ADF User's Guide I know that a should use two restricted fragments, but I would like to specify the exact d occupation in the cation fragment; I would like to leave 2 d orbitals chosen by me with one electron in each one in order to have a pure triplet state. I have read something about the keywords OCCUPATION and FRAGOCCUPATIONS, but I don't know how to solev my problem.
I would be very glad if you could help me.

Thank you very much,

Erika

Erika Constantino
C7-149, Unitat de Química Física
Departament de Química
Ed. Cn, UAB
08193 Bellaterra

telf. 00 34 93 581 21 73
fax 00 34 93 581 29 20
Received on 2004-02-17 11:59:24