Computing molecular orbital values

This job computes a grid of molecular orbital (MO) values and save it in a .cube file.

Available orbital selections

Below are the available options to select which MO values to compute:

  • all (default): all MOs

  • Occ: Occupied MOs

  • Virtual: Virtual MOs

  • Homo: Highest Occupied MO

  • Lumo: Lowest Unoccupied MO

  • Homo-Lumo: HOMO and LUMO

  • Custom: user-selected MOs. In this case, two parameters must be provided:

    • OrbitalsList: comma-separated list of MO indices (starting from 1)

    • OrbitalsSpins: comma-separated list of spin types (Alpha or Beta)

Available spin types

Below are the available options to select which spin type to compute:

  • Alpha

  • Beta

  • Alpha-Beta: both alpha and beta.

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=MakeOrbitalsCube
3????? (To Be Done)