Hello,

I use the ADF program for transition metal complex and found some
questions which I can not understand. May be can help me.

Q1. Does The ADF program calculate the Total Energy? If not,
what is the meaning of Binding Energy in the output file?

Q2 If it is binding energy what meaning it has when we make the
calculation
for atom?

Q3 How is the unrestricted calculation work? For example,
I calculated atom Fe with spin 4, 2, 0 and got three different values
of binding energy. But I used the restricted fragment for Fe atom.

Q4 If we calculated the cluster model with total spin non zero but used
the
restricted fragment is have physical meaning or not? For example in my
calculations
the iron cluster the "binding energy" is changed when the total spin is
changed,
but I used the restricted fragment for Fe atom.

Q5 Is it possible to find the example the input file with unrestricted
fragment
which is more complicated than H atom. For example Fe, Co, Ni?

Sincerely,

Rodion Belosludov
Received on 1999-11-09 06:08:26