CCL: molden format: norm of orbitals

 Sent to CCL by: "Markus  Doerr" [markusdoerr _ gmx.de]
 (My normal reply email was rejected, so I use the web form)
 Maciej Haranczyk wrote:
 > Dear Markus,
 >
 > It might be kind of obvious, but are your sure your cubes are large
 > enought ?
 >
 > Recently I had similar problem. The integrated density for 1 electron
 > sum up to 0.8-0.85. Obviously the remaining 0.15-0.2 of electron was
 > outside of the cube since it was described by very
 > diffuse wavefunction.
 >
 > Regards,
 > Maciek
 >
 Hello Maciek,
 thanks for the reply. However, this does not solve the problem. My first
 thought also was that the cube size or the resolution was too small, but
 I played around with the cube size and also with the resolution (the
 number of data points in the cube) without getting the correct norm of
 the density or the molecular orbitals. As I said, when looking on an
 iso-surface, my calculated orbitals also look too compact while their
 shape seems to be OK (as far as this can be seen by visual inspection).
 After quite carefully checking of my little program I had hoped that
 there is something about the norm of the orbitals in molden files that I
 did not consider yet. If this is not the case, I will have to continue
 debugging in more detail.
 Thanks anyway
 Markus