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

Michał Handzlik handzlik at scm.com
Wed Dec 3 11:44:39 CET 2014

Dear Andreas,

Could you please attach input files?

Best regards,
Michał

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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