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Implementing exciton descriptors #86

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iinfant76 opened this issue Aug 8, 2018 · 1 comment
Open

Implementing exciton descriptors #86

iinfant76 opened this issue Aug 8, 2018 · 1 comment
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@iinfant76
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This addition will help in the analysis of the wavefunction obtained at the DFT level. It requires the overlap, dipole and quadrupole matrices in AO basis that are already implemented.
@iinfant76 iinfant76 self-assigned this Aug 8, 2018
@lfeld1
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lfeld1 commented Jan 20, 2022

Yes, some analysis similar to theoDORE (https://github.com/felixplasser/theodore-qc/) or what is implemented in QChem (NTOs, etc.) & libwfa (https://github.com/libwfa/libwfa) would be great.

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