Dear Prof. Giannozzi and QE Community, I have consulted you about IR spectra calculation when the vDW correction term is involved before. Here are the threads. https://www.mail-archive.com/pw_forum%40pwscf.org/msg27603.html https://www.mail-archive.com/pw_forum%40pwscf.org/msg27594.html
Now I am writing an article about my calculation. I would like to find some references to support this point that " the Grimme term does not affect the effective charges " Could you give me any suggestion for reference? Thanks a lot! Best Regards, Yin ------------------------------ Dr. Yin Li Department of Biophysics,Medical School, University of Pecs, No.12 Szigeti Street, Pecs, H-7624, HUNGARY Phone: +36-72-535271/36271
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