28.6.6 Format of cube file

The formatted cube file contains the following records

(A)

job title.

(A)

brief description of the file contents.

(I5,3F12.6)

number of atoms, coordinates of grid origin (bohr).

(I5,3F12.6)

number of grid points $n_1$, step vector for first grid dimension.

(I5,3F12.6)

number of grid points $n_2$, step vector for second grid dimension.

(I5,3F12.6)

number of grid points $n_3$, step vector for third grid dimension.

(I5,4F12.6)

atomic number, charge and coordinates; one such record for each atom.

(6E13.5)

$n_1 \times n_2$ records of length $n_3$ containing the values of the density or orbital at each grid point. In the case of a number of orbitals $m$, the record length is $m \times n_3$, with the data for a single grid point grouped together. In the case of the density gradient, there is first a record of length $n_3$ containing the density, then one of length $3n_3$ containing the gradient, with the three cartesian components contiguous. For the laplacian, there is a further record of length $n_3$.