Hi all!
I am an ADF new user. I am interested in running vibrational
calculations on biomolecules, in particular in the simulation of
isotopic frequency shifts (deuterium).

I would like to know how to generate the "deuterium" fragment.
I have tryed to use the file (adf/atomicdata/dirac) corresponding to
Hydrogen, changing the atomic weight. Afterwards, i have tryed to
run the run.dirac to obtain the t12, and later, run.frag.

I have problems in that point. I have an error message for deuterium
(out of range).

Could anybody say to me how to generate the deuterium fragment?

Thanks in advance

Alejandro Pardo

Alejandro Pardo Honrubia
Instituto de Catálisis y Petroleoquímica - CSIC
Campus de Cantoblanco
Madrid- SPAIN
Received on 2001-08-31 13:02:01