[ADF-LIST] EDA-NOCV positive results

mitoraj mitoraj at chemia.uj.edu.pl
Thu Jul 25 13:04:28 CEST 2019

Dear Luca,

indeed, it sounds unphysical. You need to plot
this deformation density and see if it looks
correctly (as a pure pi-component without for example any signa 
mixing). I guess, that it
dosn't look correct since probably the plus(+) eigenvalue and minus (-) 
eigenvalue NOVCV's
(deformation-density=-eigenvalue*NOCV**2+eigenvalue*NOCV**2)
do not match each other (in a sense of symmetry). Are your fragments 
occupied correctly
in a sense of aubau principle? (no gaps in occupations). I hope it 
helps. If not,
put somewhere the t21 files, I will take a look:)

best, Mariusz Mitoraj





W dniu 2019-07-25 06:03, lbondi93 napisaƂ(a):
> Dear SCM support,
>
> I am performing an EDA-NOCV analysis in transition metal systems and
> I've got a single positive pi-contribution (def. density 3 in 
> attached
> output). I can hardly find responses online to this unexpected energy
> destabilisation term. I would expect always negative terms for any
> stabilisation interaction when we move from pro-molecules to the 
> final
> molecule. Would you be kind enough to give me your opinion about the
> reliability of this term? How would you suggest me to interpret it?
>
>
> Thank you, Luca.

-- 
prof. Mariusz Mitoraj
Department of Theoretical Chemistry
Faculty of Chemistry, Jagiellonian University
30-387 Krakow, Gronostajowa 2
Poland


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