[Columbus] Molden Format

[Scott Brozell]

Hi,

Ok, you are using transmo.
Thomas, can you confirm that transmo.f should be changed to add
> > > [GEOMETRIES] XYZ
in this code snippet :
       write(20,*) '[Molden Format]'
       write(20,*) '[Atoms] AU'

thanks,
Scott

On Tue, Oct 13, 2009 at 08:05:27PM -0400, Francois Dion wrote:
> 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:
> 
> > 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