[ADF-LIST] Broken Symmetry ETS-NOCV

Totan Mondal totan88 at gmail.com
Tue Sep 26 10:58:40 CEST 2017

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_170 // 70*

*subend*


*Region_2117 // 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
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