Dear Users,

As anticipated shifting from Gaussian to ADF create
some intial hiccups esp. with ADF's FRagment energy
and lack of total energy computation.

I inteded to do Ba atom reaction with N2O molecule, to
give BaO and N2. Because of the ZORA I wanted to use
ADF.

I got expected transition state amd verified by
frequnecy calculations.

My trouble is 'how to get barrier heights', for that i
have to subtract Ba+N2O energy from Ba--N2O TS energy.

I got bonding energy for TS and N2O but bond energy of
Ba is giving me trouble.

I tried the H2 example provided by ADF, i think i
failed to comprehend it.

Can any one pump an example input file, or give some
hints.

Thank you very much

regards
kiran

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Received on 2001-12-13 17:01:55