On Wed, 24 Aug 2011 10:21:16 -0400
Geoffrey Hutchison wrote:
> > However, I am unable to visualize these with Avogadro. When I open
> > the cube file all I get is the molecule. I tried the Surfaces
> > display type; there the Orbital drop down menu doesn't work (or
> > it's empty).
>
> So to visu
> However, I am unable to visualize these with Avogadro. When I open the
> cube file all I get is the molecule. I tried the Surfaces display type;
> there the Orbital drop down menu doesn't work (or it's empty).
Oh… I realized my error when I looked at this bug last night. When you wrote, I
did a
> Has anyone had a look at this yet…?
Sorry, I've been swamped with a new baby and grant-writing. This weekend and
next week, I'll be doing some coding and it's at the top of my list.
>From what I could tell, the problem was with Open Babel, not Avogadro. So I'll
>start there.
Best regards,
-G
On Tue, 12 Jul 2011 17:29:14 +0300
Jussi Lehtola wrote:
> > > To get started, I generated some cube files with Gaussian '09: one
> > > with the electronic density, and one with the molecular orbitals
> > > of a water molecule (PBEPBE aug-cc-pVTZ).
> >
> > Actually, I can't access those files -- p
On Tue, 12 Jul 2011 09:56:17 -0400
Geoffrey Hutchison wrote:
> > orbitals and electron densities. I currently intend to do this by
> > implementing output in Gaussian cube format.
>
> While Cube is an OK format, I strongly suggest using something like
> the Gaussian fchk or Molden file for output
Can it be true? An Open Source DFT code for small molecules!
- Noel
On 12 July 2011 14:40, Jussi Lehtola wrote:
> Hi,
>
>
> I'm working on implementing some new features in my SCF code called
> ERKALE ( http://erkale.googlecode.com ; new developers are warmly
> welcome!). Related to this, I
> orbitals and electron densities. I currently intend to do this by
> implementing output in Gaussian cube format.
While Cube is an OK format, I strongly suggest using something like the
Gaussian fchk or Molden file for output. These simply output the
exponents/coefficients of basis sets and MO
Hi,
I'm working on implementing some new features in my SCF code called
ERKALE ( http://erkale.googlecode.com ; new developers are warmly
welcome!). Related to this, I would like to visualize e.g. molecular
orbitals and electron densities. I currently intend to do this by
implementing output in G
