[ADF-LIST] Broken Symmetry ETS-NOCV

mitoraj mitoraj at chemia.uj.edu.pl
Tue Sep 26 11:42:34 CEST 2017

Dear Totan,

fragments calculations seem to be OK, however, fragoccupations are 
wrong
for the region2, try the following

Region_2
A 115 10 // 115 01
subend

in this way you shall get one alpha electron + one beta electron,
I hope, it helps; if not, pelase, send me your inputs,


best, Mariusz Mitoraj





W dniu 2017-09-26 10:58, Totan Mondal napisał(a):
> Dear users,
>
> I am facing problem in ETS-NOCV calculation for a Broken symmetry
> system. In my calculation, the first fragment is closed-shell 
> singlet,
> whereas the second one is a biradical singlet. In my
> system, two atoms in the second fragment have one unpaired
> electron each with opposite spins, making it overall biradical
> singlet. Can anyone please suggest me the proper keyword(s) so that I
> can run the calculation with correct electronic distribution.
>
> I have mentioned the following occupation section in the input file.
>
> Overall molecule:
>
> FRAGOCCUPATIONS
> Region_1
> 70 // 70
> subend
> Region_2
> 117 // 117
> subend
> END
>
> Region 1:
> A 140
> end
>
> Region 2:
> A 232 1 1
> END
>
> However, the job terminates with an error message _(Inconsistent
> fragment occupations!!)_. In my opinion, I am doing some mistake in
> mentioning the occupation in Region 2. Please note that region 2 is a
> biradical singlet.
>
> With regards,
> Totan Mondal
> IISER Kolkata, India

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


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