Creating an Electron Localization Function grid

This job creates a grid, computes the Electron Localisation Function (ELF) using either Savin or Becke method, and saves it in a .cube file.

Available methods:

Below are the available methods to compute the ELF:

  • Becke

  • Savin (default).

Available Grid sizes

Three standard grid sizes are available:

  • coarse: 3 points per Bohr radius

  • medium: 6 points per Bohr radius

  • fine: 12 points per Bohr radius.

It is also possible to define a custom grid size using the custom option. In this case, the CustomSizeData parameter must be provided in the input file, with the following format: Nx,Ny,Nz,Ox,Oy,Oz,T11,T12,T13,T21,T22,T23,T31,T32,T33, where Ni are the number of points in the i-th direction, Oi are the coordinates of the bottom left corner of the cube and Tij are the coefficients of the translation vector.

Supported input formats

Below are the supported input file formats:

  • .fchk

  • .gab

  • .log

  • .molden

  • .wfx.

Example input file

Here is an example input file for this job:

1#RunType=Help
2RunType=MakeELFCube
3#GridFileName
4AnalyticFile=filename.wfx
5Size=Medium
6ELFmethod=Becke
7Grid=save.cube