`(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. 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 2014-11-26