Multiwfn forum

fjbenitez

Member

Registered: 2021-01-07

Posts: 6

Vector field map of ESP - problem with colors

Dear sir:

I applied an electric field on a HOCl molecule along with the reaction coordinate so we could visualize any effect on the sigma hole of Cl. However, when I put them on Multiwfn, I see blue arrows without contrast. Is there something wrong with my version, or should I check something else?

I really appreciate any help you can provide.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: Vector field map of ESP - problem with colors

I don't well understand you problem, please upload a screenshot so that I can better understand your situation.

fjbenitez

Member

Registered: 2021-01-07

Posts: 6

Re: Vector field map of ESP - problem with colors

I'll try to explain it better, then.

I did a scan of a molecule of HOCl with a variable electric field and I tried to do the vector field of the molecules. Here'sn input example:

%chk=field_1.chk
%mem=8GB
%nprocs=4
#p b3lyp/6-31+G(d,p) Field=z-200 output=wfn EmpiricalDispersion=GD3BJ

Title Card Required

0 1
O 0.03617200 1.10337600 0.00000000
H -0.90429300 1.32914000 0.00000000
Cl 0.03617200 -0.59742000 0.00000000

field_1.wfn

However, all I saw is this.

So, I don't know if there's something I'm doing wrong or not, since the manual does not show something like that.

Last edited by fjbenitez (2022-01-05 13:38:24)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: Vector field map of ESP - problem with colors

I don't find any problem in your map.

If you want to visualize sigma-hole, you should plot contour line map of ESP rather than vector field map of electron density.

EspenGarman

Member

From: Oslo

Registered: 2022-02-05

Posts: 1

Website

Re: Vector field map of ESP - problem with colors

I will follow this thread for answers. Thanks ???

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Best regards
Espen Garman
Marketing,https://xn--besteforbruksln-ulb.no/