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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).
The text was updated successfully, but these errors were encountered:
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).
The text was updated successfully, but these errors were encountered: