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