Author Topic: Mulliken Poppulation  (Read 68 times)

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Offline paramjot

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Mulliken Poppulation
« on: September 12, 2020, 10:22 »
How can I calcuate mulliken overlap poppulation of a strucutre containing molecule and a crystal

Offline Troels-Markussen

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Re: Mulliken Poppulation
« Reply #1 on: September 14, 2020, 16:28 »
Hi,

Perhaps you can use the 'bond' method on the MullikenPopulation analysis object, https://docs.quantumatk.com/manual/Types/MullikenPopulation/MullikenPopulation.html#NL.Analysis.MullikenPopulation.MullikenPopulation.bond.

Regards,
Troels