This comand creates the radial and angular grids and expands the molecular orbitals.
Data records used
maximum value of r (in atomic units) in the radial grid.
the maximum value of the electron kinetic energy (in eV)
to be considered.
Optional data records used
a real number that is used to generate the radial grid. The higher the value the
more dense the grid will be around the nuclei.
Default value is 30.0
the effective maximum l used in numerical integrations.
Default value is 2 times LMax as read in using
optional, contains a range of orbital groups for the program
to expand. If not present, then all orbital groups
that have been created by
parameter used to divide up the grid for the different processors.
Default value is 1.5.
integer parameter that controls the grid density. Default value is 1.
Examples of use