[ADF-LIST] Broken Symmetry ETS-NOCV

Erik van Lenthe vanlenthe at scm.com
Tue Sep 26 11:47:37 CEST 2017

Dear Totan,

Probably Mariusz meant
Region_2
  A 116 1 0 // 116 0 1
subend

Best regards,
Erik
SCM
> 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
>


More information about the ADFlist mailing list