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Questions tagged [multiwfn]

Questions about the Multiwfn software.

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Interpreting electron localization function (ELF) results

Studying the interaction of a boron-nitride nanostructure with lead, we calculated the wave function using Gaussian software (single point energy with basis-set mix 6-311G++/lanl2dz and hseh1pbe ...
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How to set up a calculation including dummy atoms in Dalton Quantum Chemistry Package?

I want to plot a magnetic shielding isosurface around benzene molecule, for that, I prepared a 100 atom grid keeping benzene at the center. At each grid point there is a dummy atom (X with charge=0.0)....
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