Unsupported basis type for atomno=1: 9G
It should be able to just skip those.
Also, there's a normalization problem....
will get back to you
Bob
On Tue, Apr 7, 2015 at 10:37 AM, Latévi Max LAWSON DAKU <max.law...@unige.ch
> wrote:
> Dear Bob,
>
> Using Jmol 13.2.0 or 14.2.13_2015.03.23, I'm not able to view molecular
> orbitals output in molden format by the program package dalton2015. I'm
> however able to see them with gmolden version 5.2.2.
>
> The number of available orbitals is correctly detected and printed by
> jmol. But it is not possible to view them using the "mo" command or the
> "surfaces" menu. You improved the support of the molden format for the
> 13.x. release, enabling the support of g-i basis functions, which are
> actually ignored. But I haven't used jmol for visualizing MOs for long
> and I cannot tell what can go wrong.
>
> I used jmol 3.2.0 or 14.2.13_2015.03.23 to view the MOs in the
> "columbus.molden" file: this worked great! The "columbus.molden" file
> can be found in the archive "molden_test.tar.gz" which is available
> online, for 30 days, at the address
>
> http://dl.free.fr/f6KsenkB8
>
> In this archive, there is also the problematic molden file
> "dalton2015.molden". The main difference I see between the formats used
> for describing the MOs in "columbus.molden" and in "dalton2015.molden"
> is that in the latter only the non-vanishing coefficients are given.
>
>
> Please do not hesitate to contact me for any further information you may
> need. I thank you in advance for your help.
>
> All the best,
> Max
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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