`(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 , step vector for first grid dimension.
`(I5,3F12.6)`- number of grid points , step vector for second grid dimension.
`(I5,3F12.6)`- number of grid points , step vector for third grid dimension.
`(I5,4F12.6)`- atomic number, charge and coordinates; one such record for each atom.
`(6E13.5)`-
records of length containing the values of the density
or orbital
at each grid point. With default choice of the axes, the inner loop will
be over points along the cartesian axis, and the outer loop
over points along the cartesian axis.

In the case of a number of orbitals , the record length is , with the data for a single grid point grouped together. In the case of the density gradient, there is first a record of length containing the density, then one of length containing the gradient, with the three cartesian components contiguous. For the laplacian, there is a further record of length .

manual quickstart instguide update basis

molpro@molpro.net 2018-04-20