[ADF-LIST] ETS-NOCV and fragment-analysis for open-shell

Michał Handzlik handzlik at scm.com
Wed Dec 3 14:25:04 CET 2014

Dear Andreas,

The full system (a.k.a. dimer) calculation needs to be unrestricted. You 
need to put UNRESTRICTED keyoword in the input file, as well as CHARGE 
keyword with proper values (in your case it should be CHARGE 0 3). Also 
the content of the OCCUPATION block has to be adjusted to unrestricted 
calculation ("A 44 // 41" instead of "A 82 1 1 1"). In general, values 
put in OCCUPATION should be be sums of values from FRAGOCCUPATION.

Best regards,

On 03/12/14 11:17, Andreas Mavrantonakis wrote:
> Hi,
> I get some unreasonable values from the ETS-NOCV and fragment analysis
> for some open-shell systems.
> I study some transition metal complexes with CO.
> For the Cr case, the dimer (and the monomer as well) has 3 unpaired
> electrons.
> I managed to prepare the input files by using the keywords OCCUPATIONS
> for the monomer input files and the FragOccupations for the dimer input
> file.
> The calculations are finished without errors, however the values are
> completely unreasonable.
> I get positive Total Bonding Energies.
> Also, the ETS-NOCV decomposition shows that some orbital Interaction
> Energies are positive.
> I use PBE0/TZP (No frozen core and No relativity) in ADF 2012, 2013 & 2014.
> My question  is: Does the fragment analysis supports Open shell for the
> Dimer?
> Could you also  indicate if I made a mistake my input files?
> I can provide you the input and output files.
> Thank you.
> regards,
> Andreas
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