Multiwfn forum

wham09

Member

Registered: 2025-09-19

Posts: 18

Animating electronic structure (+ additional general question)

Dear Prof. Lu,

I have one question specific to animating electronic structures, and another question that is more general.

1. I read your article (http://sobereva.com/86) and am trying to do this myself on systems more complex than H2. I'd like to know how I can define the plane of interest, other than merely xy, yz, xz planes. For example, it would be useful if I can define a plane containing three atoms, just like some other functions of Multiwfn do.

2. Multiwfn functions mostly require wavefunction files that result from single-point calculations. I wonder if specifying a solvent (SCRF/SMD) for single-point calculation yields a wavefunction file that is more "real" than not specifying a solvent. Is there a general guideline for situations where specifying a solvent is recommended or not recommended?

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,115

Website

Re: Animating electronic structure (+ additional general question)

1 In the interface of defining plotting plane in main function 4, there are many choices, if you are confused, please check Section 3.5 of Multiwfn manual for explanation.

2 If your actual system is under solvent environment, considering solvation model is always recommended. Even for low-polar solvents, their polarization effect on solute wavefunction is nonnegligible.