Superdelocalizability functionality

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Hi,

I am studying reactivity indices and I would like to use NWChem to calculate superdelocalizability which is calculated from coefficients and energies of the molecular orbitals. Is there in-built functionality within NWChem to give superdelocalizability values in the output file? If not could you advise on how to generate molecular orbital coefficients and energies in the output file?

Thanks

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi,

NWChem does compute the Fukui indices. If you are running the latest development release you can use the keyword "fukui" in the dft block and running DFT you will get the Fukui indices. Don't know if that gives you all the info you need. If the superdelocalizability is another Fukui style index, I would recommend you look at src/nwdft/scf_dft/fukui.F and maybe simply add that parameter.

Thanks,

Bert


Quote:Jontyzack Sep 7th 2:37 pm
Hi,

I am studying reactivity indices and I would like to use NWChem to calculate superdelocalizability which is calculated from coefficients and energies of the molecular orbitals. Is there in-built functionality within NWChem to give superdelocalizability values in the output file? If not could you advise on how to generate molecular orbital coefficients and energies in the output file?

Thanks


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