Hello all,
 
I'm trying to do a fragment calculation in ADF 2005.01 and cannot get past a

 
"no transformation found" error, which I understand means that the program
cannot map between my fragments and the molecule.
 
I did the following:

- Took the coordinates of 3 fragments from a crystal structure that form a
cation. I am interested in the interaction between two cations, so there are
two copies of each of the three fragments in my "molecule"

- Took one example of each fragment and ran a single point calc to get the
*.t21 files

- Edited the run file containing all original coordinates so that each atom
is assigned to one of the 6 fragments (2 copies of each of three fragmetns).
I've double-checked the assignments and tried it with a high symmetry
tolerance (0.1) and in both internal coordinates and cartesian.

Is it possible to ask which coordinate/atom that is the problem? If the
first is the problem, won't that suggest that the whole fragment has a
problem, but if I have made an error, then some of the coordinates ought to
be okay before the problem one is encountered ...

Any suggestions are welcome.

thanks for your help, Linda

Linda H. Doerrer
Assistant Professor of Chemistry
602 Altschul
Barnard College
3009 Broadway
New York, NY 10027
office: 212-854-2074
fax: 212-854-2310
ldoerrer_at_barnard.edu

 
Received on 2005-09-19 02:16:13