Tag Archives: Gaussian

cube2xyz: convert cube data to xyz and slize segments/planes

In this post, I introduce my new cube2xyz script for converting cube data into “x,y,z,value” format and optionally creating nice 2D or 3D plots displaying the value of the cube property along a segment or a surface.

.cube files are originally from the Gaussian molecular modeling code, but nowadays can be produced and read by most of the computational chemistry programs. They consist of a lot of blocks of data describing the values of a measured property (charge, spin polarization, electronic density, …) on each point of the space inside the simulation cell.

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