Re: [molpro-user] .Cube File

[Peter Knowles]

It's difficult to be sure without seeing your complete input, but I suspect that the problem is that you have a comma instead of semicolon before STEP.

Peter

On 2 Apr 2025, at 10:15, Katy Jones <kathry...@gmail.com> wrote:

Hi, I have been able to successfully make a .cube file using 

 {cube,multi_1_potential,100,100,100,STEP,1.377945,1.377945,1.377945;field,2140.2} however it consistently gives me Grid spacing:          0.0858966      0.0858966      0.0858966 no matter what I set the step to. I have tried to change the grid size and step values many times and no matter what neither the grid or spacing changes, when I follow the manual in the format CUBE,filename,iflag,n1,n2,n3