TURBOMOLE Modules > Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools

Create wfn file with natural orbitals for Multiwfn

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uwe:
Hello,

if you have the difference density (as it is generated by egrad) I wonder why you need NTOs in addition? NTOs are a quick way to get an idea of how the difference density does look like (where the electrons come from and where they are going to).
If you have the difference density available, you can simply plot it (using +/- view) to see the change in density directly.
Or do I miss something important?

Best Regards

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