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AiiDA plugins and workflows developed at nanotech@surfaces group from Empa.

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AiiDA library containing plugins/workflows developed at nanotech@surfaces group from Empa.


  • nanotech_empa.nanoribbon: work chain to characterize 1D periodic systems based on Quantum Espresso.

  • nanotech_empa.gaussian.spin: Work chain to characterize spin properties of molecular systems with Gaussian. Calls multiple child work chains. Steps:

    • Wavefunction stability is tested for each spin multiplicity
    • Geometry is relaxed for the different spin states and ground state is found
    • Property calcuation on the ground state: ionization potential and electron affinity with Δ-SCF, natural orbital analysis in case of open-shell singlet
    • Vertical excitation energies for non-ground state multiplicities
    • Orbitals and densities are rendered with PyMOL (needs to be installed separately as a python library, e.g. from pymol-open-source)


pip install aiida-nanotech-empa

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