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Net Charge by Mulliken
Date: 2024/05/22 18:10
Name: Vipin Kumar

Dear Y.-T. Lee,
I have calculated net charge using Mulliken in OpenMX Viewer for CaF2 layer

Each Ca atom has +0.954    (Is it +0.954e-?)
Each F atom has -0.477

What is the meaning of sign and number? Could you please clarify? I have also gone through your paper "Y.-T. Lee and T. Ozaki, Journal of Molecular Graphics and
Modelling 89, 192-198 (2019)" but It is not clear to me.

Your help would be appreciated.

Page: [1]

Re: Net Charge by Mulliken ( No.1 )
Date: 2024/05/22 22:51
Name: Yung-Ting Lee

Dear Vipin,

Following your example,
the net charge of each Ca atom loses (+) 0.954 electrons and
the net charge of each F atom gains (-) 0.477 electrons, i.e. 2 F atoms gain 0.954 electrons.

You are right.

Best regards,
YT Lee

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