Hello, all:

I would like to use ADF program to study ground (singlet) and first
excited (triplet) state of an organometallic complex.

My question is: will a strightforward calculation of the triplet state
be correct (I specify the desired configuration in the input file)?
Does such calculation correctly describe the excited state ?

If not, then how to calculate the average-of-configuration in ADF
(unfortunately,the ADF-provided example of Cr(NH3)6 is not clear for me)?

Help with ANY of the above questions will be grrrrreatly appreciated !!!!

Thanks to all !

Irina

        *****************************************
        Irina Novozhilova
        Department of Chemistry
        733 Natural Sciences & Math Complex
        State University of New York at Buffalo
        Buffalo, New York 14260-3000
        E-mail: chem9988_at_acsu.buffalo.edu
        Tel.: +1 (716) 645-6800 x.2218
        Fax : +1 (716) 645-6948
        *****************************************
Received on 2001-06-14 23:48:31