Hi all,

beeing a relatively new ADF-user I hope I don't upset someone by asking
silly questions, but I am kind of stuck.

I did a geometry optimization on SCN(-). The input file resembles closely
the example input for the optimization of formaldehyde. The optimized
geometry looks fine. Then I had a second look at the results and two
things confuse me:

1. The electrostatic potential in the output :

===============================================================================
 Electrostatic potential at the Nuclei due to valence electrons and other
nuclei

===============================================================================
  
         Atom Potential
         ---- ---------
     1) N 18.66419186
     2) C 14.96552768
     3) S 59.82689929

2. The total lack of any value the resembles the total energy. I am not
looking for the fragment energy terms but for the plain, simple total
energy of the SCF cycle. Even if the molecule is constructed from
fragments, it should be possible to calculate this value in order to
compare the results with the results of other programs and to compare
total energies of different molecules.

I really hope I didn't insult anyone :) and I am looking forward to hear
from You,

Michael
Received on 2002-10-01 00:26:01