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Report overlap between localisation methods #80

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MIWdlB opened this issue Feb 11, 2022 · 0 comments
Open

Report overlap between localisation methods #80

MIWdlB opened this issue Feb 11, 2022 · 0 comments

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@MIWdlB
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MIWdlB commented Feb 11, 2022

Have had a look at overlap as Mayhall paper (10.1039/C4CP02818J Eq. 3)

Looks like its a little tricky when the size of active region basis is different.
Want to alculate the overlap of different localised molecular orbitals (as in the nice picture in spade paper).

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