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Create a Gaussian Molecule app to compute different charge states of a molecule #16

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cpignedoli opened this issue Nov 29, 2022 · 0 comments

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cpignedoli commented Nov 29, 2022 •

edited by yakutovicha

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Inputs:

molecule geometry
set of charge states and multiplicity for each charge e.g.
number of orbitals to be shown

Outputs:
SCF energies and cube files for relaxed and unrelaxed geometries

cpignedoli assigned yakutovicha

cpignedoli transferred this issue from nanotech-empa/general-issues

cpignedoli self-assigned this

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