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

Andreas Mavrantonakis amavr78 at gmail.com
Wed Dec 3 11:17:16 CET 2014

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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