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#1 Multiwfn and wavefunction analysis » Help!! New in Multiwfn Software » 2026-10-09 21:42:51

anaghaghosh
Replies: 1

Hello, I am new to Multiwfn and need some guidance with QTAIM analysis of strongly correlated systems. I am familiar with the XD software, but I would like to learn the complete workflow in Multiwfn, including wavefunction preparation, calculations, and interpretation of the results. My main interests are electron delocalization and ELF calculations, along with electron density (ED), Laplacian of electron density (Laplacian), and other relevant topological properties for comparison with XD results. I would appreciate detailed guidance on the methodology, required input files, computational settings, and interpretation of the results. Any help or references would be greatly appreciated. Thank you!

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