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Make basis set optional in WavefunctionProperties #302

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awvwgk opened this issue Feb 15, 2023 · 0 comments
Open

Make basis set optional in WavefunctionProperties #302

awvwgk opened this issue Feb 15, 2023 · 0 comments

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@awvwgk
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awvwgk commented Feb 15, 2023

Currently, the basis must be populated when creating WavefunctionProperties, however the deeply nested data format can be hard to produce and also redundant when large numbers of calculations are run.

Is there a way to make this optional or would it be preferable to just store the returned matrices (core hamiltonian, occupation numbers, orbital energies, orbital coefficients and density matrix in extras instead)?

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