printing out the atom number in spinor analysis

[Valérie Vallet]

Hi everyone, 

Is there a specific keyword in the ANALYZE block to print out the atom number attached to a given spinor, to help the analysis of EOM calculations, in particular if one wants to know which atom contributes to a given excitation.

Thanks in advance for any advice.

Valérie

[Johann Pototschnig]

In the Mulliken population analysis it prints how much different atomic orbitals contribute.

If a spinor mostly consists of orbitals from one atom you can assign it to that atom,

which probably can be automatized by a script.

Of course, there will be spinors assigned to multiple atoms and there is the problem of basis set dependence for Mulliken.

In such cases orbital localization can be useful.

Johann

[Haase, Pi A. B.]

Dear Valerie,

With "atom number" you mean which particular atom?

I'm not so familiar with the ANALYZE module but would it be an idea in your mol file to append a number to each of the atoms, such as in this example: http://diracprogram.org/doc/release-19/molecule_and_basis/molecule_using_mol.html. Maybe someone else can correct me, but I think this should be the atom labels which are printed in ANALYZE.

Best regards,

Pi

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[Trond SAUE]

Hi Valérie,

do you have an example ? Would this be symmetry-independent or symmetry-dependent atoms ?

All the best,

   Trond

On 10/22/20 11:14 AM, Valérie Vallet wrote:

Is there a specific keyword in the ANALYZE block to print out the atom number attached to a given spinor, to help the analysis of EOM calculations, in particular if one wants to know which atom contributes to a given excitation.

--

Trond Saue
Laboratoire de Chimie et Physique Quantiques
UMR 5626 CNRS --- Université Toulouse III-Paul Sabatier
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Book: Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations

[Valérie Vallet]

Thanks for the tip Pi. Indeed I managed to get the labels using a mol coordinate file.

However, ideally, one could imagine appending the atom number (order) taken from the XYZ file, this would be helpful as XYZ input files are much easier to generate automatically from eg. MD snapshots. 

Could this option be added to DIRAC?

In my specific case, I want to monitor core orbitals attached to light elements. There might be several carbon/oxygen atoms in the same molecule, and it is crucial to know who is who?

I attach an example of MOL and XYZ file.

Thanks for your help.