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QuantumATK => General Questions and Answers => Topic started by: paramjot on September 12, 2020, 10:22

Title: Mulliken Poppulation
Post by: paramjot on September 12, 2020, 10:22

How can I calcuate mulliken overlap poppulation of a strucutre containing molecule and a crystal

Title: Re: Mulliken Poppulation
Post by: Troels-Markussen 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