Multiwfn forum

bárbara García

Member

Registered: 2025-09-05

Posts: 1

dipole moments

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?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,063

Website

Re: dipole moments

Without detailed information, including ORCA input and output files, input file for Multiwfn, and all commands you inputted in Multiwfn, I cannot easily answer this question.