MOLPRO

34 PROPERTIES AND EXPECTATION VALUES 267
34.7.8 DESCRIPTION — user defined description
DESCRIPTION,description
Set a user defined description in the cube file.
34.7.9 Format of cube file
The formatted cube file contains the following records
(A)
(A)
(I5,3F12.6)
(I5,3F12.6)
(I5,3F12.6)
(I5,3F12.6)
(I5,4F12.6)
(6E13.5)
job title.
brief description of the file contents.
number of atoms, coordinates of grid origin (bohr).
number of grid points n 1 , step vector for first grid dimension.
number of grid points n 2 , step vector for second grid dimension.
number of grid points n 3 , step vector for third grid dimension.
atomic number, charge and coordinates; one such record for each
atom.
n 1 × 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 × 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 .
34.8 GOPENMOL — calculate grids for visualization in gOpenMol
GOPENMOL,filename,iflag,n 1 ,n 2 ,n 3
The syntax and sub-options are exactly the same as for CUBE, except that the files produced
are in a format that can be used directly in the gOpenMol visualization program. The following
should be noted.
• Only the base name (up to the last ’.’) in filename is used, and is appended by different
suffices to create several different files:
.crd
A CHARMm CRD-format file containing the coordinates is always
produced, and may be used in the invocation of gOpen-
Mol:
rungOpenMol -ifilename.crd
density.plt If DENSITY is given, then the file filename density.plt is
produced and contains the density grid in gOpenMol internal
format.
orbital number.symmetry.plt If ORBITAL is given, then for each orbital number.symmetry
specified, the file filename orbital number.symmetry.plt
is produced and contains the orbital grid in gOpenMol internal
format.