cube file format is questionable

[Jim Kress]

Turns out the basis set information I was using was incorrect.  When
corrected, the cube files were just fine.  Sorry for the confusion.

However, please note, there appears to be an undocumented limit to the
number of orbitals one can generate in a cube file.  That limit appears to
be 70 orbitals.  I suggest that limit be noted in the documentation.

Jim

----- Original Message ----- 
From: "Jim Kress" <jimkress at kressworks.org>
To: <molpro-user at molpro.net>
Sent: Saturday, November 15, 2003 10:35 AM
Subject: cube file format is questionable


> When I generate a cube file using MOLPRO 2002.6 (binary distribution)
> and attempt display the information in a variety of programs (gOpenMol,
> ArgusLab, Molekel, and my own custom code) it becomes apparent that the
> cube data is incorrectly written.  The 'orbitals' are only present as
> chunks of many, small isosurfaces.  No continuious isosurfaces are
created.
>
> It appears the data is not properly written in terms of ruining over
> variable x,y, and z.
>
> Has this problem been previously noted and/or corrected?
>
> Thanks.
>
> Jim
>