[ADF列表]粘合能量差异

Mitoraj. Mitoraj在Chemia.uj.edu.pl
星期四2016年3月24日07:53:34

Hi Seemon,

you have got the bonding energy from ORCA based on supermolecular 
approach
(energy of complex minus energies of optimized fragments): the ADF
ETS energy provides in the output interaction energies between 
fragments
exhibiting geometries as in the final complex (fragments are not 
optimized), so it doesn't calcutae
distortion energies of fragments directly; once you add such distortion 
energies of fragments
you shall obtain similar results to these obtained by the ORCA program, 
your ADF data
now shall be similar to the ORCA calculated as Ecomplex-Efragments(not 
optimized);


best,

Mariusz Mitoraj













W dniu 2016-03-24 00:28, Seemon Coomar napisał(a):
> Hi,
>
> I have been trying to do a Fragment Analysis with ETS-NOCV on an
> AlkylAmmonioum cation with the TPSS-D3(BJ) functional and a TZP basis
> set. It is a closed shell system. Nevertheless the Bonding energy I
> get out from the calculation is off by 25 kcal/mol compared to when
> value I get from optimizing the geometry of the AlkylAmmonium, the
> Carbocation and Ammonia with the same functional but ccpVTZ basis set
> with the computaional chemistry software ORCA.
>
> I was wondering whether you could help me out here. I have calculated
> other ammonium cations of similar fashion and get similar if not
> higher discrepancies. I have attached the input file of the job.
>
> Thanks a lot for your time and help.

-- 
dr Mariusz Mitoraj
Department of Theoretical Chemistry
Faculty of Chemistry, Jagiellonian University
30-060 Krakow, Ingardena 3
Poland


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