orbital values on dft grid
claudine.gutle at lct.jussieu.fr
Tue May 7 11:55:17 BST 2002
Dear Molpro users,
I need to access the orbital values on the dft grid. Therefore,
I have looked in the dft subroutine grid_orbital_values, but the
result provided in the variable "orbval" is obviously not the orbital value.
I have looked in the subroutine cube_evaluate which is devoted to plot
orbitals on the grid specified to cube.
In this routine, grid_orbital_values is called once,
and then the routine mxva is called. I believe the result of mxva is
the orbital value on the grid.
Does anyone know what the routine mxva is supposed to do, so that I
can do the same for the dft grid as for the cube grid?
Another possibility is perhaps to extract the information from the
subroutine dft_rho which computes the density on the dft grid.
In this subroutine, the density is not simply the square of the orbital
values. It is multiplied by the variable help at every grid point.
Does anyone know what the variable help is doing?
Thanks for your help,
Laboratoire de Chimie Theorique
CNRS and Universite Pierre et Marie Curie
F-75252 Paris, France
tel : 33 1 44 27 42 11
fax : 33 1 44 27 41 17
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