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#1Multiwfn and wavefunction analysis»dipole moments»2025-09-05 19:53:16

bárbara García
Replies: 1

Hello,
I'm having a problem with the dipole moments of my systems (those made up of a polymer and a drug in an anion, since they're in water). Using Orca version 5.0.1 optimization, I'm getting lower values than those calculated by Multiwfn. What causes this difference?

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