[Columbus] Molden Format

[Francois Dion]

The first calculation was done using Columbus 5.9.0, with Dalton as
integration program. C1 symetry and minimal basis set is used. The
calculation is a closed shell scf followed by a mcscf. If you need more
information about this calculation, I can give them. I show here the header
of the 3 files generated in MOLDEN repertory (molden_mo_mc.sp
molden_mo_scf.sp  molden_no_mc.sp), wich is the same for all of them :

 [Molden Format]
 [Atoms] AU
  O     1    8     0.0000000000    0.0000000000   -1.8900000000
  O     2    8     0.0000000000    0.0000000000    1.8900000000
  C     3    6     0.0000000000    0.0000000000    0.0000000000
 [5D]
 [7F]
 [GTO]



On Tue, Oct 13, 2009 at 5:12 PM, Scott Brozell <srb at osc.edu> wrote:

> Hi,
>
> On Mon, Oct 12, 2009 at 02:14:16PM -0400, Francois Dion wrote:
> > Hello dear Columbus user and developer,
> >
> > I wanted to use Molden to make pictures of molecular amplitudes produced
> by
> > a Columbus calculation. My molecular system is very simple : CO_2, but
> when
> > I look at the output given by Columbus using  Molden, I see 4 atoms!
> >
> > So, since the molecule is written in Cartesian mode, I think there is a
> > missing line in the file header, which would be:
> >
> > [GEOMETRIES] XYZ
> >
> > Adding this line to the Molden file created by Columbus, the molecule
> > structure now appears correctly. I want to share this with you all.
>
> What version are you using ?  What protocol did you follow for the calc ?
> runc seems to handle this correctly back to at least 5.7.
>
> Scott
>
>


-- 
François Dion
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