Multiwfn forum

NickD

Member

Registered: 2019-01-24

Posts: 16

plane.txt file-Export from output and plot specific property in a plan

Hello

I was able to export a plane.txt= file from "Gradient+contour map with topology paths of electron density" for a free CO. Part of the file is shown below. The first column is always zero here. How could we plot this file, using for example origin or any other plotting software ?

0.00000  -2.38130   3.96883   0.00000   0.00000  2.1494936120E-11
   0.00000  -2.34955   3.96883   0.00000   0.03175  2.6298929672E-11
   0.00000  -2.31780   3.96883   0.00000   0.06350  3.2175472969E-11
   0.00000  -2.28605   3.96883   0.00000   0.09525  3.9359223932E-11
   0.00000  -2.25430   3.96883   0.00000   0.12700  4.8133658767E-11
   0.00000  -2.22254   3.96883   0.00000   0.15875  5.8840317044E-11

Thank you,

Nick

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: plane.txt file-Export from output and plot specific property in a plan

Dear Nick,

When exporting .txt file, please notice information shown on Multiwfn console window, meaning of each column is always explicitly explained.

The first three should be X,Y,Z coordinate of each point in the plotting plane in molecular Cartesian space. The fourth and fifth columns should be the position of in X-axis and Y-axis of the graph, respectively. Therefore, when using third-part plotting softwares to draw the map, the data of the last three columns should be used.

Best regards,

Tian